problem stringlengths 631 1.25k | solution stringclasses 2
values | smiles stringlengths 3 175 | problem_type stringclasses 1
value | id int64 0 5.09k |
|---|---|---|---|---|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 using its calculated profile: Molecular weight: 329.41, logP: 2.53, TPSA: 64.57, HBD: 3, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fsp3: 0.2... | No | c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 | single_pred_Tox_AMES | 100 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1 using its calculated profile: Molecular weight: 240.35, logP: 3.15, TPSA: 19.03, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.50, aromatic ... | Yes | CC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1 | single_pred_Tox_AMES | 101 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C=CC(=O)OCCCCCC, consider physicochemical properties (Molecular weight: 156.22, logP: 2.30, Topological polar surface area: 26.30, HBD: 0, HBA: 2, rotatable bonds: 6, Fsp3:... | No | C=CC(=O)OCCCCCC | single_pred_Tox_AMES | 102 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: ClC(Cl)(Cl)c1ccccc1, consider physicochemical properties (Molecular weight: 195.48, logP: 3.51, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fs... | Yes | ClC(Cl)(Cl)c1ccccc1 | single_pred_Tox_AMES | 103 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCC, consider physicochemical properties (Molecular weight: 590.08, logP: 13.96, Topological polar surface area: 29.10, HBD: 1,... | No | CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCC | single_pred_Tox_AMES | 104 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCC(CC)[N+](=O)[O-] using its calculated profile: Molecular weight: 117.15, logP: 1.45, TPSA: 43.14, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 3, Fsp3: 1.00, aromatic rings: 0, hete... | No | CCC(CC)[N+](=O)[O-] | single_pred_Tox_AMES | 105 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCC(=O)/N=c1\sn(C(=O)CCC)c2ccc([N+](=O)[O-])cc12, assess using features MW: 335.39, logP: 3.28, TPSA: 94.57, HBD: 0, HBA: 6, rotatable bonds: 5, Fsp3: 0.40, aromati... | Yes | CCCC(=O)/N=c1\sn(C(=O)CCC)c2ccc([N+](=O)[O-])cc12 | single_pred_Tox_AMES | 106 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1ccc(C#N)cc1 with descriptors MW: 117.15, logP: 1.87, Topological polar surface area: 23.79, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.12, arom... | No | Cc1ccc(C#N)cc1 | single_pred_Tox_AMES | 107 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1nsc2cc(OCC3CO3)ccc12 using its calculated profile: Molecular weight: 237.28, logP: 2.08, TPSA: 43.88, HBD: 0, Hydrogen bond acceptor: 5, rotatable bonds: 4, Fsp3: 0.36, aromatic rings: 2,... | Yes | COc1nsc2cc(OCC3CO3)ccc12 | single_pred_Tox_AMES | 108 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: CCCON=O, consider physicochemical properties such as the molecular weight: 89.09, logP: 1.09, TPSA: 38.66, HBD: 0, HBA: 3, RotBonds: 3, Fsp3: 1.00, AromRings: 0, Heteroa... | Yes | CCCON=O | single_pred_Tox_AMES | 109 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21, assess using features MW: 285.90, logP: 3.61, TPSA: 43.37, HBD: 0, HBA: 3, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, he... | No | O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 | single_pred_Tox_AMES | 110 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: c1ccc2c(c1)ccc1ccc3c(c12)CCC3, consider physicochemical properties (Molecular weight: 218.30, logP: 4.48, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bo... | Yes | c1ccc2c(c1)ccc1ccc3c(c12)CCC3 | single_pred_Tox_AMES | 111 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES N#CCCN, assess using features MW: 70.09, logP: -0.14, TPSA: 49.81, HBD: 1, HBA: 2, rotatable bonds: 1, Fsp3: 0.67, aromatic rings: 0, heteroatoms: 2, formal charge: ... | No | N#CCCN | single_pred_Tox_AMES | 112 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Clc1cccc2oc3ccccc3c12, consider physicochemical properties (Molecular weight: 202.64, logP: 4.24, Topological polar surface area: 13.14, HBD: 0, HBA: 1, rotatable bonds: 0,... | No | Clc1cccc2oc3ccccc3c12 | single_pred_Tox_AMES | 113 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C[C@@H]1C=Cc2c1ccc1c2ccc2ccccc21 with descriptors MW: 230.31, logP: 5.12, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0,... | Yes | C[C@@H]1C=Cc2c1ccc1c2ccc2ccccc21 | single_pred_Tox_AMES | 114 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCCC, assess using features MW: 72.15, logP: 2.20, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 0, formal charge: 0.
... | No | CCCCC | single_pred_Tox_AMES | 115 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: [N-]=[N+]=NCCC(N)C(=O)O, consider physicochemical properties such as the molecular weight: 144.13, logP: 0.10, TPSA: 112.08, HBD: 2, HBA: 3, RotBonds: 4, Fsp3: 0.75, Aro... | Yes | [N-]=[N+]=NCCC(N)C(=O)O | single_pred_Tox_AMES | 116 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl, assess using features MW: 333.17, logP: 3.63, TPSA: 68.75, HBD: 0, HBA: 5, rotatable bonds: 7, Fsp3: 0.38, aromatic rings: ... | Yes | COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl | single_pred_Tox_AMES | 117 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)CCOC(=O)/C=C\c1ccccc1 using its calculated profile: Molecular weight: 218.30, logP: 3.29, TPSA: 26.30, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 5, Fsp3: 0.36, aromatic rings: ... | No | CC(C)CCOC(=O)/C=C\c1ccccc1 | single_pred_Tox_AMES | 118 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1ccc(S(=O)(=O)NN)cc1 with descriptors MW: 186.24, logP: 0.15, Topological polar surface area: 72.19, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.... | Yes | Cc1ccc(S(=O)(=O)NN)cc1 | single_pred_Tox_AMES | 119 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES FC(F)C(F)(F)F, assess using features MW: 120.02, logP: 1.81, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 5, formal ch... | No | FC(F)C(F)(F)F | single_pred_Tox_AMES | 120 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1, consider physicochemical properties (Molecular weight: 202.55, logP: 2.16, Topological polar surface area: 86.28, HBD: 0, HBA: 4, ro... | Yes | O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | single_pred_Tox_AMES | 121 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C1NC(=O)C(Cl)(Cl)C1=C(Cl)Cl with descriptors MW: 248.88, logP: 1.51, Topological polar surface area: 46.17, Hydrogen bond donor: 1, Hydrogen bond acceptor: 2, rotatable bonds: 0, F... | Yes | O=C1NC(=O)C(Cl)(Cl)C1=C(Cl)Cl | single_pred_Tox_AMES | 122 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C with descriptors MW: 304.67, logP: 4.84, Topological polar surface area: 20.31, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: ... | Yes | CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C | single_pred_Tox_AMES | 123 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1ccc(N)c(C)c1, consider physicochemical properties (Molecular weight: 121.18, logP: 1.89, Topological polar surface area: 26.02, HBD: 1, HBA: 1, rotatable bonds: 0, Fsp3:... | Yes | Cc1ccc(N)c(C)c1 | single_pred_Tox_AMES | 124 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CN(C[C@H](O)CO)N=O, assess using features MW: 134.13, logP: -1.05, TPSA: 73.13, HBD: 2, HBA: 4, rotatable bonds: 4, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 5, fo... | Yes | CN(C[C@H](O)CO)N=O | single_pred_Tox_AMES | 125 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl, consider physicochemical properties (Molecular weight: 245.88, logP: 2.52, Topological polar surface area: 34.14, HBD: 0, HBA: 2, rotatable ... | Yes | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | single_pred_Tox_AMES | 126 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C, consider physicochemical properties (Molecular weight: 296.32, logP: 1.57, Topological polar surface area: 78.90, HBD: 0, HBA: 6, rot... | Yes | C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C | single_pred_Tox_AMES | 127 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1ccc2c(c1)C(C)C1C(=Nc3ccccc31)N2C using its calculated profile: Molecular weight: 262.36, logP: 4.38, TPSA: 15.60, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.28, aromati... | Yes | Cc1ccc2c(c1)C(C)C1C(=Nc3ccccc31)N2C | single_pred_Tox_AMES | 128 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C(O)/C=C/c1ccc(Cl)cc1, consider physicochemical properties (Molecular weight: 182.61, logP: 2.44, Topological polar surface area: 37.30, HBD: 1, HBA: 1, rotatable bonds: ... | No | O=C(O)/C=C/c1ccc(Cl)cc1 | single_pred_Tox_AMES | 129 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCc1ccc([N+](=O)[O-])cc1, assess using features MW: 151.16, logP: 2.16, TPSA: 43.14, HBD: 0, HBA: 2, rotatable bonds: 2, Fsp3: 0.25, aromatic rings: 1, heteroatoms: ... | No | CCc1ccc([N+](=O)[O-])cc1 | single_pred_Tox_AMES | 130 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES NC(=O)CCCCC(N)=O, assess using features MW: 144.17, logP: -0.48, TPSA: 86.18, HBD: 2, HBA: 2, rotatable bonds: 5, Fsp3: 0.67, aromatic rings: 0, heteroatoms: 4, form... | No | NC(=O)CCCCC(N)=O | single_pred_Tox_AMES | 131 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=[N+]([O-])c1cccc2c1ccc1cccc([N+](=O)[O-])c12 using its calculated profile: Molecular weight: 268.23, logP: 3.81, TPSA: 86.28, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 0.... | Yes | O=[N+]([O-])c1cccc2c1ccc1cccc([N+](=O)[O-])c12 | single_pred_Tox_AMES | 132 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCCOC(=O)c1ccccc1C(=O)OCCCC, assess using features MW: 278.35, logP: 3.60, TPSA: 52.60, HBD: 0, HBA: 4, rotatable bonds: 8, Fsp3: 0.50, aromatic rings: 1, heteroato... | No | CCCCOC(=O)c1ccccc1C(=O)OCCCC | single_pred_Tox_AMES | 133 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O using its calculated profile: Molecular weight: 392.46, logP: -0.60, TPSA: 150.62, HBD: 5, Hydrogen bond acceptor: 5, rotatable bonds: 11, Fsp... | No | CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O | single_pred_Tox_AMES | 134 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COc1cccc(N)c1, consider physicochemical properties (Molecular weight: 123.15, logP: 1.28, Topological polar surface area: 35.25, HBD: 1, HBA: 2, rotatable bonds: 1, Fsp3: 0... | Yes | COc1cccc(N)c1 | single_pred_Tox_AMES | 135 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 with descriptors MW: 224.22, logP: 1.73, Topological polar surface area: 85.38, Hydrogen bond donor: 1, Hydrogen bond acceptor: 4, rotatable bonds... | Yes | CCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 | single_pred_Tox_AMES | 136 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=P1(Oc2ccccc2)OCc2ccccc2O1 using its calculated profile: Molecular weight: 262.20, logP: 3.78, TPSA: 44.76, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 0.08, aromatic rings:... | Yes | O=P1(Oc2ccccc2)OCc2ccccc2O1 | single_pred_Tox_AMES | 137 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CN(C)c1ccc(N=O)cc1 using its calculated profile: Molecular weight: 150.18, logP: 2.15, TPSA: 32.67, HBD: 0, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.25, aromatic rings: 1, heter... | Yes | CN(C)c1ccc(N=O)cc1 | single_pred_Tox_AMES | 138 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN(C)N=Nc1ccc(Br)cc1 with descriptors MW: 228.09, logP: 3.01, Topological polar surface area: 27.96, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.25... | Yes | CN(C)N=Nc1ccc(Br)cc1 | single_pred_Tox_AMES | 139 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C=C(C)C(=O)OC(C)(C)C, consider physicochemical properties (Molecular weight: 142.20, logP: 1.90, Topological polar surface area: 26.30, HBD: 0, HBA: 2, rotatable bonds: 1, ... | No | C=C(C)C(=O)OC(C)(C)C | single_pred_Tox_AMES | 140 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1, consider physicochemical properties (Molecular weight: 299.24, logP: -2.57, Topological polar surface area: 180.00, HBD: 6, HBA: 11, ... | No | Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1 | single_pred_Tox_AMES | 141 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CNCc1ccc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1, consider physicochemical properties (Molecular weight: 456.59, logP: 1.17, Topological polar surface area: 136.19, HB... | No | CNCc1ccc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1 | single_pred_Tox_AMES | 142 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1cccc(N)c1N, consider physicochemical properties (Molecular weight: 122.17, logP: 1.16, Topological polar surface area: 52.04, HBD: 2, HBA: 2, rotatable bonds: 0, Fsp3: 0... | Yes | Cc1cccc(N)c1N | single_pred_Tox_AMES | 143 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC with descriptors MW: 330.36, logP: 2.12, Topological polar surface area: 71.06, Hydrogen bond donor: 0, Hydrogen bond acceptor: 8, rotatable bond... | No | CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC | single_pred_Tox_AMES | 144 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Nc1cccc2cccnc12 using its calculated profile: Molecular weight: 144.18, logP: 1.82, TPSA: 38.91, HBD: 1, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 2, heteroat... | Yes | Nc1cccc2cccnc12 | single_pred_Tox_AMES | 145 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C, assess using features MW: 685.61, logP: 9.25, TPSA: 141.78, HBD: 2, HBA: 8, ... | No | CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C | single_pred_Tox_AMES | 146 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: N#CCCNCCC#N, consider physicochemical properties (Molecular weight: 123.16, logP: 0.40, Topological polar surface area: 59.61, HBD: 1, HBA: 3, rotatable bonds: 4, Fsp3: 0.6... | No | N#CCCNCCC#N | single_pred_Tox_AMES | 147 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C using its calculated profile: Molecular weight: 521.05, logP: 3.94, TPSA: 106.97, HBD: 1, Hydrogen bond acceptor: 7, rota... | No | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C | single_pred_Tox_AMES | 148 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Clc1ccnc2ccccc12 using its calculated profile: Molecular weight: 163.61, logP: 2.89, TPSA: 12.89, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 2, heteroa... | Yes | Clc1ccnc2ccccc12 | single_pred_Tox_AMES | 149 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C1OCC(CCl)=C1Br with descriptors MW: 211.44, logP: 1.43, Topological polar surface area: 26.30, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: 0.40, a... | Yes | O=C1OCC(CCl)=C1Br | single_pred_Tox_AMES | 150 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1, consider physicochemical properties (Molecular weight: 327.82, logP: 3.77, Topological polar surface area: 28.07, HBD: 0, HBA: 4, rot... | No | CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 | single_pred_Tox_AMES | 151 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4, assess using features MW: 622.76, logP: 7.16, TPSA: 61.86, HBD: 0, HBA: 8, r... | Yes | COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 | single_pred_Tox_AMES | 152 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1, assess using features MW: 424.51, logP: 4.23, TPSA: 84.07, HBD: 3, HBA: 5, rotatable bonds: 3, Fsp3: 0.... | No | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 | single_pred_Tox_AMES | 153 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O, consider physicochemical properties (Molecular weight: 238.22, logP: 0.68, Topological polar surface area: 88.51, HBD: 1, HBA: 4, rotatable... | Yes | O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O | single_pred_Tox_AMES | 154 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 with descriptors MW: 342.36, logP: 1.87, Topological polar surface area: 131.30, Hydrogen bond donor: 2, Hydrogen bond acceptor: 7, r... | No | Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | single_pred_Tox_AMES | 155 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1c([N+](=O)[O-])ccc2ccccc12 with descriptors MW: 187.20, logP: 3.06, Topological polar surface area: 43.14, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 1, F... | Yes | Cc1c([N+](=O)[O-])ccc2ccccc12 | single_pred_Tox_AMES | 156 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify OC1c2ccc3cc4ccc5ccccc5c4nc3c2C2OC2C1O using its calculated profile: Molecular weight: 329.36, logP: 3.39, TPSA: 65.88, HBD: 2, Hydrogen bond acceptor: 4, rotatable bonds: 0, Fsp3: 0.19, aroma... | Yes | OC1c2ccc3cc4ccc5ccccc5c4nc3c2C2OC2C1O | single_pred_Tox_AMES | 157 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O with descriptors MW: 272.39, logP: 3.61, Topological polar surface area: 40.46, Hydrogen bond donor: 2, Hydrogen bond acceptor: 2, ... | No | C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O | single_pred_Tox_AMES | 158 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1, consider physicochemical properties (Molecular weight: 229.72, logP: 2.17, Topological polar surface area: 62.73, HBD: 2, HBA: 5, rotatable bond... | No | CC(C)Nc1nc(Cl)nc(NC(C)C)n1 | single_pred_Tox_AMES | 159 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CNC(=O)CSP(=S)(OC)OC with descriptors MW: 229.26, logP: 0.98, Topological polar surface area: 47.56, Hydrogen bond donor: 1, Hydrogen bond acceptor: 5, rotatable bonds: 5, Fsp3: 0.80... | Yes | CNC(=O)CSP(=S)(OC)OC | single_pred_Tox_AMES | 160 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12, assess using features MW: 372.49, logP: 3.67, TPSA: 72.39, HBD: 2, HBA: 5, rotatable bonds: 7, Fsp3: 0.35, aromatic ... | Yes | CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | single_pred_Tox_AMES | 161 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCOc1ccccc1C(N)=O, assess using features MW: 165.19, logP: 1.18, TPSA: 52.32, HBD: 1, HBA: 2, rotatable bonds: 3, Fsp3: 0.22, aromatic rings: 1, heteroatoms: 3, form... | No | CCOc1ccccc1C(N)=O | single_pred_Tox_AMES | 162 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CS(=O)c1ccc(Cl)cc1 using its calculated profile: Molecular weight: 174.65, logP: 2.08, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.14, aromatic rings: 1, heter... | No | CS(=O)c1ccc(Cl)cc1 | single_pred_Tox_AMES | 163 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCCCCCC/C=C\CCCCCCCCN with descriptors MW: 267.50, logP: 5.98, Topological polar surface area: 26.02, Hydrogen bond donor: 1, Hydrogen bond acceptor: 1, rotatable bonds: 15, Fsp3: 0... | Yes | CCCCCCCC/C=C\CCCCCCCCN | single_pred_Tox_AMES | 164 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify NCCCNCCCN using its calculated profile: Molecular weight: 131.22, logP: -0.73, TPSA: 64.07, HBD: 3, Hydrogen bond acceptor: 3, rotatable bonds: 6, Fsp3: 1.00, aromatic rings: 0, heteroatoms: ... | No | NCCCNCCCN | single_pred_Tox_AMES | 165 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COC(=O)[C@]12O[C@@]1(C)[C@](O)(C(C)C)NC2=O, assess using features MW: 229.23, logP: -0.84, TPSA: 88.16, HBD: 2, HBA: 5, rotatable bonds: 2, Fsp3: 0.80, aromatic ring... | Yes | COC(=O)[C@]12O[C@@]1(C)[C@](O)(C(C)C)NC2=O | single_pred_Tox_AMES | 166 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC, consider physicochemical properties (Molecular weight: 312.45, logP: 3.88, Topological polar surface area:... | No | C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC | single_pred_Tox_AMES | 167 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC1=CC(=O)c2ccccc2C1=O, assess using features MW: 172.18, logP: 2.01, TPSA: 34.14, HBD: 0, HBA: 2, rotatable bonds: 0, Fsp3: 0.09, aromatic rings: 1, heteroatoms: 2,... | Yes | CC1=CC(=O)c2ccccc2C1=O | single_pred_Tox_AMES | 168 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1 using its calculated profile: Molecular weight: 393.66, logP: 9.24, TPSA: 12.03, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 16, Fsp3: 0.57, arom... | No | CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1 | single_pred_Tox_AMES | 169 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1, assess using features MW: 192.17, logP: 1.00, TPSA: 48.06, HBD: 0, HBA: 4, rotatable bonds: 2, Fsp3: 0.30, aromatic rings: 1, heteroa... | Yes | O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1 | single_pred_Tox_AMES | 170 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C=C1CCC2C(c3c(C)c(O)c4c(c31)C(=O)C(C)C4)C2(C)C, consider physicochemical properties (Molecular weight: 296.41, logP: 4.62, Topological polar surface area: 37.30, HBD: 1, HB... | No | C=C1CCC2C(c3c(C)c(O)c4c(c31)C(=O)C(C)C4)C2(C)C | single_pred_Tox_AMES | 171 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC, assess using features MW: 715.75, logP: 1.74, TPSA: 221.98, HBD: 6,... | Yes | CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC | single_pred_Tox_AMES | 172 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CS(=N)(=O)CCC(N)C(=O)O with descriptors MW: 180.23, logP: -0.54, Topological polar surface area: 104.24, Hydrogen bond donor: 3, Hydrogen bond acceptor: 4, rotatable bonds: 4, Fsp3: ... | No | CS(=N)(=O)CCC(N)C(=O)O | single_pred_Tox_AMES | 173 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=Cc1cccc(Cl)c1 using its calculated profile: Molecular weight: 140.57, logP: 2.15, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 1, heteroat... | No | O=Cc1cccc(Cl)c1 | single_pred_Tox_AMES | 174 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCCCCCCn1sccc1=O with descriptors MW: 213.35, logP: 3.27, Topological polar surface area: 22.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds: 7, Fsp3: 0.73, a... | No | CCCCCCCCn1sccc1=O | single_pred_Tox_AMES | 175 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O using its calculated profile: Molecular weight: 612.58, logP: -1.34, TPSA... | No | COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O | single_pred_Tox_AMES | 176 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES c1ccc2cnncc2c1, assess using features MW: 130.15, logP: 1.63, TPSA: 25.78, HBD: 0, HBA: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 2, formal ... | No | c1ccc2cnncc2c1 | single_pred_Tox_AMES | 177 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=S(=O)(O)OCc1c2ccccc2c2ccc3cccc4ccc1c2c43, consider physicochemical properties (Molecular weight: 362.41, logP: 5.06, Topological polar surface area: 63.60, HBD: 1, HBA: 3... | Yes | O=S(=O)(O)OCc1c2ccccc2c2ccc3cccc4ccc1c2c43 | single_pred_Tox_AMES | 178 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=[N+]([O-])c1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1O, consider physicochemical properties (Molecular weight: 276.20, logP: 2.58, Topological polar surface area: 126.74, HBD: 2... | No | O=[N+]([O-])c1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1O | single_pred_Tox_AMES | 179 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1 with descriptors MW: 257.24, logP: 2.95, Topological polar surface area: 69.44, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bon... | No | O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1 | single_pred_Tox_AMES | 180 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COC(=O)/C(C#N)=C/c1ccccc1Br using its calculated profile: Molecular weight: 266.09, logP: 2.53, TPSA: 50.09, HBD: 0, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.09, aromatic rings:... | No | COC(=O)/C(C#N)=C/c1ccccc1Br | single_pred_Tox_AMES | 181 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12 with descriptors MW: 258.19, logP: 3.40, Topological polar surface area: 99.42, Hydrogen bond donor: 0, Hydrogen bond acceptor: 5, rot... | Yes | O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12 | single_pred_Tox_AMES | 182 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1c(N=[N+]([O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] with descriptors MW: 406.27, logP: 3.86, Topological polar surface area: 210.99, Hydrogen bond ... | Yes | Cc1c(N=[N+]([O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | single_pred_Tox_AMES | 183 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C1CSCN1, consider physicochemical properties (Molecular weight: 89.16, logP: 0.28, Topological polar surface area: 12.03, HBD: 1, HBA: 2, rotatable bonds: 0, Fsp3: 1.00, ar... | Yes | C1CSCN1 | single_pred_Tox_AMES | 184 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=Nn1cc(CCO)c2ccccc21, assess using features MW: 190.20, logP: 1.71, TPSA: 54.59, HBD: 1, HBA: 4, rotatable bonds: 3, Fsp3: 0.20, aromatic rings: 2, heteroatoms: 4, ... | Yes | O=Nn1cc(CCO)c2ccccc21 | single_pred_Tox_AMES | 185 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)(CO)CO using its calculated profile: Molecular weight: 104.15, logP: -0.00, TPSA: 40.46, HBD: 2, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms... | No | CC(C)(CO)CO | single_pred_Tox_AMES | 186 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=c1[nH]c(=O)n(Cl)c(=O)n1Cl, assess using features MW: 197.97, logP: -1.30, TPSA: 76.86, HBD: 1, HBA: 5, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, heteroato... | No | O=c1[nH]c(=O)n(Cl)c(=O)n1Cl | single_pred_Tox_AMES | 187 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COC(=O)/C(C#N)=C/c1ccco1 with descriptors MW: 177.16, logP: 1.36, Topological polar surface area: 63.23, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: ... | No | COC(=O)/C(C#N)=C/c1ccco1 | single_pred_Tox_AMES | 188 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 using its calculated profile: Molecular weight: 358.48, logP: 5.38, TPSA: 58.92, HBD: 2, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fsp3:... | No | COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | single_pred_Tox_AMES | 189 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 with descriptors MW: 300.31, logP: 3.78, Topological polar surface area: 76.66, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bond... | Yes | COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 | single_pred_Tox_AMES | 190 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(O)/C=C/c1ccccc1 with descriptors MW: 148.16, logP: 1.78, Topological polar surface area: 37.30, Hydrogen bond donor: 1, Hydrogen bond acceptor: 1, rotatable bonds: 2, Fsp3: 0.00,... | No | O=C(O)/C=C/c1ccccc1 | single_pred_Tox_AMES | 191 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 using its calculated profile: Molecular weight: 419.91, logP: 6.68, TPSA: 59.32, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 7, Fsp... | No | CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 | single_pred_Tox_AMES | 192 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCN(CC)c1ccc([N+](=O)[O-])cc1, assess using features MW: 194.23, logP: 2.44, TPSA: 46.38, HBD: 0, HBA: 3, rotatable bonds: 4, Fsp3: 0.40, aromatic rings: 1, heteroat... | Yes | CCN(CC)c1ccc([N+](=O)[O-])cc1 | single_pred_Tox_AMES | 193 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCCON(OC(C)=O)C(=O)c1ccc(C(C)(C)C)cc1, assess using features MW: 307.39, logP: 3.64, TPSA: 55.84, HBD: 0, HBA: 4, rotatable bonds: 5, Fsp3: 0.53, aromatic rings: 1,... | Yes | CCCCON(OC(C)=O)C(=O)c1ccc(C(C)(C)C)cc1 | single_pred_Tox_AMES | 194 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C1OC31, assess using features MW: 292.33, logP: 3.15, TPSA: 52.99, HBD: 2, HBA: 3, rotatable bonds: 0, Fsp3: 0.26, aromatic rings: 3,... | Yes | Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C1OC31 | single_pred_Tox_AMES | 195 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COCCO, assess using features MW: 76.09, logP: -0.37, TPSA: 29.46, HBD: 1, HBA: 2, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 2, formal charge: 0... | No | COCCO | single_pred_Tox_AMES | 196 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Fc1cc2ccccc2c2ncccc12, consider physicochemical properties (Molecular weight: 197.21, logP: 3.53, Topological polar surface area: 12.89, HBD: 0, HBA: 1, rotatable bonds: 0,... | Yes | Fc1cc2ccccc2c2ncccc12 | single_pred_Tox_AMES | 197 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3, assess using features MW: 268.36, logP: 5.55, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.14, aromatic rings: 4, heter... | Yes | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | single_pred_Tox_AMES | 198 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1ccc(NCCO)cc1O with descriptors MW: 167.21, logP: 1.10, Topological polar surface area: 52.49, Hydrogen bond donor: 3, Hydrogen bond acceptor: 3, rotatable bonds: 3, Fsp3: 0.33, ar... | No | Cc1ccc(NCCO)cc1O | single_pred_Tox_AMES | 199 |
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