problem stringlengths 631 1.25k | solution stringclasses 2
values | smiles stringlengths 3 175 | problem_type stringclasses 1
value | id int64 0 5.09k |
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Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: N#C/C(=C\C=C\c1ccccc1)c1ccc(F)cc1, consider physicochemical properties (Molecular weight: 249.29, logP: 4.45, Topological polar surface area: 23.79, HBD: 0, HBA: 1, rotatab... | Yes | N#C/C(=C\C=C\c1ccccc1)c1ccc(F)cc1 | single_pred_Tox_AMES | 200 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(C)C(C)C, consider physicochemical properties (Molecular weight: 86.18, logP: 2.30, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bonds: 1, Fsp3: 1.00, ... | No | CC(C)C(C)C | single_pred_Tox_AMES | 201 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1ccc2nc3c4ccccc4c4ccccc4c3cc2c1 with descriptors MW: 279.34, logP: 5.69, Topological polar surface area: 12.89, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0... | Yes | c1ccc2nc3c4ccccc4c4ccccc4c3cc2c1 | single_pred_Tox_AMES | 202 |
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([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F, assess using features MW: 296.20, logP: -0.80, TPSA: 104.55, HBD: 3, HBA: 6, rotatable bonds: 2, Fsp3: 0.60, ... | Yes | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F | single_pred_Tox_AMES | 203 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CNc1ccccc1 using its calculated profile: Molecular weight: 107.16, logP: 1.73, TPSA: 12.03, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.14, aromatic rings: 1, heteroatoms: ... | No | CNc1ccccc1 | single_pred_Tox_AMES | 204 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1 with descriptors MW: 240.30, logP: 5.05, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0... | Yes | c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1 | single_pred_Tox_AMES | 205 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-], consider physicochemical properties (Molecular weight: 224.22, logP: 1.95, Topological polar surface area: 81.47, HBD: 1, HBA: 4, rotatabl... | Yes | CCOc1ccc(NC(C)=O)cc1[N+](=O)[O-] | single_pred_Tox_AMES | 206 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C/C=C1\C[C@@H]2C=C[C@H]1C2, assess using features MW: 120.19, logP: 2.53, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.56, aromatic rings: 0, heteroatoms:... | No | C/C=C1\C[C@@H]2C=C[C@H]1C2 | single_pred_Tox_AMES | 207 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4 with descriptors MW: 299.33, logP: 5.45, Topological polar surface area: 43.14, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotat... | Yes | O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4 | single_pred_Tox_AMES | 208 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1, consider physicochemical properties (Molecular weight: 377.32, logP: 2.88, Topological polar surface area: 1... | Yes | Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1 | single_pred_Tox_AMES | 209 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES ON=C1CCCCC1, assess using features MW: 113.16, logP: 1.78, TPSA: 32.59, HBD: 1, HBA: 2, rotatable bonds: 0, Fsp3: 0.83, aromatic rings: 0, heteroatoms: 2, formal cha... | Yes | ON=C1CCCCC1 | single_pred_Tox_AMES | 210 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COC1=CC(=O)c2c3nc4ccccc4c-3c[nH]c2C1=O, assess using features MW: 278.27, logP: 2.58, TPSA: 72.05, HBD: 1, HBA: 4, rotatable bonds: 1, Fsp3: 0.06, aromatic rings: 1,... | Yes | COC1=CC(=O)c2c3nc4ccccc4c-3c[nH]c2C1=O | single_pred_Tox_AMES | 211 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound N=C(N)NNc1ccc(N=NC(N)=S)cc1 with descriptors MW: 237.29, logP: 0.82, Topological polar surface area: 124.67, Hydrogen bond donor: 5, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fs... | Yes | N=C(N)NNc1ccc(N=NC(N)=S)cc1 | single_pred_Tox_AMES | 212 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCc1c2ccccc2cc2c1ccc1ccccc12, consider physicochemical properties (Molecular weight: 256.35, logP: 5.71, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bon... | Yes | CCc1c2ccccc2cc2c1ccc1ccccc12 | single_pred_Tox_AMES | 213 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1cnc2c(ccc3c2nc(N)n3C)n1 using its calculated profile: Molecular weight: 213.24, logP: 1.41, TPSA: 69.62, HBD: 1, Hydrogen bond acceptor: 5, rotatable bonds: 0, Fsp3: 0.18, aromatic rings: ... | Yes | Cc1cnc2c(ccc3c2nc(N)n3C)n1 | single_pred_Tox_AMES | 214 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1cccc2cnsc12, consider physicochemical properties (Molecular weight: 150.21, logP: 1.88, Topological polar surface area: 38.91, HBD: 1, HBA: 3, rotatable bonds: 0, Fsp3: ... | Yes | Nc1cccc2cnsc12 | single_pred_Tox_AMES | 215 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COc1c2ccccc2[n+]([O-])c2occc12 with descriptors MW: 215.21, logP: 2.23, Topological polar surface area: 49.31, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds: 1, ... | No | COc1c2ccccc2[n+]([O-])c2occc12 | single_pred_Tox_AMES | 216 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@H]1O2 using its calculated profile: Molecular weight: 324.29, logP: 3.01, TPSA: 78.13, HBD: 1, Hydrogen bond acceptor: 6, rotatable bonds: 1, Fsp... | Yes | COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@H]1O2 | single_pred_Tox_AMES | 217 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC using its calculated profile: Molecular weight: 551.07, logP: 13.59, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 34, Fsp3: 1... | No | CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC | single_pred_Tox_AMES | 218 |
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)CCC(=O)Nc1ccc(Cl)cc1, consider physicochemical properties (Molecular weight: 227.65, logP: 2.14, Topological polar surface area: 66.40, HBD: 2, HBA: 2, rotatable bond... | No | O=C(O)CCC(=O)Nc1ccc(Cl)cc1 | single_pred_Tox_AMES | 219 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(C)(CO)C(O)C(=O)NCCC(=O)O, assess using features MW: 219.24, logP: -1.04, TPSA: 106.86, HBD: 4, HBA: 4, rotatable bonds: 6, Fsp3: 0.78, aromatic rings: 0, heteroat... | No | CC(C)(CO)C(O)C(=O)NCCC(=O)O | single_pred_Tox_AMES | 220 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify ClCc1ccc2ccc3cccc4ccc1c2c34 using its calculated profile: Molecular weight: 250.73, logP: 5.32, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 1, Fsp3: 0.06, aromatic rings: ... | Yes | ClCc1ccc2ccc3cccc4ccc1c2c34 | single_pred_Tox_AMES | 221 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1ccc2nccnc2c1 with descriptors MW: 130.15, logP: 1.63, Topological polar surface area: 25.78, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, arom... | Yes | c1ccc2nccnc2c1 | single_pred_Tox_AMES | 222 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 with descriptors MW: 279.34, logP: 3.17, Topological polar surface area: 21.70, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds:... | Yes | CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 | single_pred_Tox_AMES | 223 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=C1CCC2CC1C2(C)C using its calculated profile: Molecular weight: 136.24, logP: 3.00, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, Fsp3: 0.80, aromatic rings: 0, heteroa... | No | C=C1CCC2CC1C2(C)C | single_pred_Tox_AMES | 224 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES N=C(N)NS(=O)(=O)c1ccc(N)cc1, assess using features MW: 214.25, logP: -0.56, TPSA: 122.06, HBD: 4, HBA: 4, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 1, heteroat... | No | N=C(N)NS(=O)(=O)c1ccc(N)cc1 | single_pred_Tox_AMES | 225 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CN(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1, consider physicochemical properties (Molecular weight: 268.36, logP: 4.23, Topological polar surface area: 31.20, HBD: 0, HBA: 4, rotatab... | No | CN(C)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1 | single_pred_Tox_AMES | 226 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C, assess using features MW: 402.66, logP: 6.60, TPSA: 32.76, HBD: 1, HBA: 2, rotatable bonds: 5, Fsp3: 1.00, aromatic ... | Yes | CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C | single_pred_Tox_AMES | 227 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1, consider physicochemical properties (Molecular weight: 259.22, logP: 2.75, Topological polar surface area: 112.30, HBD: 1,... | Yes | Nc1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1 | single_pred_Tox_AMES | 228 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C[C@@H](O)CN(C)c1ccc(NN)nn1 using its calculated profile: Molecular weight: 197.24, logP: -0.42, TPSA: 87.30, HBD: 3, Hydrogen bond acceptor: 6, rotatable bonds: 4, Fsp3: 0.50, aromatic rings... | Yes | C[C@@H](O)CN(C)c1ccc(NN)nn1 | single_pred_Tox_AMES | 229 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(=O)/C=C\C1=C(C)CCCC1(C)C using its calculated profile: Molecular weight: 192.30, logP: 3.66, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 2, Fsp3: 0.62, aromatic rings:... | No | CC(=O)/C=C\C1=C(C)CCCC1(C)C | single_pred_Tox_AMES | 230 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COc1cc([N+](=O)[O-])ccc1N, consider physicochemical properties (Molecular weight: 168.15, logP: 1.19, Topological polar surface area: 78.39, HBD: 1, HBA: 4, rotatable bonds... | Yes | COc1cc([N+](=O)[O-])ccc1N | single_pred_Tox_AMES | 231 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 with descriptors MW: 367.40, logP: 0.18, Topological polar surface area: 116.12, Hydrogen bond donor: 2, H... | No | C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 | single_pred_Tox_AMES | 232 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21, assess using features MW: 519.59, logP: -1.84, TPSA: 202.86, HBD: 4, HBA: 13, rotatable bonds: 11, Fsp3... | No | COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 | single_pred_Tox_AMES | 233 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CN(C)CCCN1C=CN(C)C1/C=N/O, assess using features MW: 212.30, logP: 0.44, TPSA: 42.31, HBD: 1, HBA: 5, rotatable bonds: 5, Fsp3: 0.70, aromatic rings: 0, heteroatoms:... | No | CN(C)CCCN1C=CN(C)C1/C=N/O | single_pred_Tox_AMES | 234 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC12OOC1(C)c1c(ccc3ccccc13)O2, consider physicochemical properties (Molecular weight: 228.25, logP: 3.13, Topological polar surface area: 27.69, HBD: 0, HBA: 3, rotatable b... | No | CC12OOC1(C)c1c(ccc3ccccc13)O2 | single_pred_Tox_AMES | 235 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN(C)CCNC(=O)c1cccc2nc(-c3ccccc3)oc12 with descriptors MW: 309.37, logP: 2.79, Topological polar surface area: 58.37, Hydrogen bond donor: 1, Hydrogen bond acceptor: 4, rotatable bon... | No | CN(C)CCNC(=O)c1cccc2nc(-c3ccccc3)oc12 | single_pred_Tox_AMES | 236 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl, assess using features MW: 331.18, logP: 3.75, TPSA: 63.60, HBD: 1, HBA: 4, rotatable bonds: 5, Fsp3: 0.08, aromatic rings: 2, h... | No | O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | single_pred_Tox_AMES | 237 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(=O)OC[C@H](O)CO using its calculated profile: Molecular weight: 134.13, logP: -1.10, TPSA: 66.76, HBD: 2, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fsp3: 0.80, aromatic rings: 0, hete... | Yes | CC(=O)OC[C@H](O)CO | single_pred_Tox_AMES | 238 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COCC(=O)O, assess using features MW: 90.08, logP: -0.28, TPSA: 46.53, HBD: 1, HBA: 2, rotatable bonds: 2, Fsp3: 0.67, aromatic rings: 0, heteroatoms: 3, formal charg... | No | COCC(=O)O | single_pred_Tox_AMES | 239 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1c(N)cccc1N=Nc1cccc(N)c1C using its calculated profile: Molecular weight: 240.31, logP: 3.88, TPSA: 76.76, HBD: 2, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 0.14, aromatic rings:... | Yes | Cc1c(N)cccc1N=Nc1cccc(N)c1C | single_pred_Tox_AMES | 240 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 using its calculated profile: Molecular weight: 184.11, logP: 1.21, TPSA: 106.51, HBD: 1, Hydrogen bond acceptor: 5, rotatable bonds: 2, Fsp3: 0.00, arom... | No | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | single_pred_Tox_AMES | 241 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Clc1ccc(C(Cl)(Cl)Cl)cc1 with descriptors MW: 229.92, logP: 4.17, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, Fsp3: 0.... | Yes | Clc1ccc(C(Cl)(Cl)Cl)cc1 | single_pred_Tox_AMES | 242 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(=O)c1ccc([N+](=O)[O-])[nH]1, assess using features MW: 154.12, logP: 1.13, TPSA: 76.00, HBD: 1, HBA: 3, rotatable bonds: 2, Fsp3: 0.17, aromatic rings: 1, heteroa... | Yes | CC(=O)c1ccc([N+](=O)[O-])[nH]1 | single_pred_Tox_AMES | 243 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: NC(=O)c1cnccn1, consider physicochemical properties (Molecular weight: 123.11, logP: -0.42, Topological polar surface area: 68.87, HBD: 1, HBA: 3, rotatable bonds: 1, Fsp3:... | No | NC(=O)c1cnccn1 | single_pred_Tox_AMES | 244 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound OC1c2ccc3ccccc3c2C2OC2C1O with descriptors MW: 228.25, logP: 1.69, Topological polar surface area: 52.99, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bonds: 0, Fsp3:... | Yes | OC1c2ccc3ccccc3c2C2OC2C1O | single_pred_Tox_AMES | 245 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C=CC(=O)OCCOCCOCCOCCOC(=O)C=C, assess using features MW: 302.32, logP: 0.49, TPSA: 80.29, HBD: 0, HBA: 7, rotatable bonds: 14, Fsp3: 0.57, aromatic rings: 0, heteroa... | No | C=CC(=O)OCCOCCOCCOCCOC(=O)C=C | single_pred_Tox_AMES | 246 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1 with descriptors MW: 278.52, logP: 3.30, Topological polar surface area: 37.38, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: ... | No | O=C1CCC(=O)N1c1cc(Cl)c(Cl)c(Cl)c1 | single_pred_Tox_AMES | 247 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CSc1cc(SC)c(N)c(C)c1N, assess using features MW: 214.36, logP: 2.60, TPSA: 52.04, HBD: 2, HBA: 4, rotatable bonds: 2, Fsp3: 0.33, aromatic rings: 1, heteroatoms: 4, ... | Yes | CSc1cc(SC)c(N)c(C)c1N | single_pred_Tox_AMES | 248 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCOCCOCCOCC using its calculated profile: Molecular weight: 162.23, logP: 1.08, TPSA: 27.69, HBD: 0, Hydrogen bond acceptor: 3, rotatable bonds: 8, Fsp3: 1.00, aromatic rings: 0, heteroatoms:... | No | CCOCCOCCOCC | single_pred_Tox_AMES | 249 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C, assess using features MW: 331.37, logP: 3.50, TPSA: 56.79, HBD: 1, HBA: 5, rotatable bonds: 7, Fsp3: 0.50, aromatic rings: 1, he... | No | COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | single_pred_Tox_AMES | 250 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 with descriptors MW: 332.38, logP: 2.44, Topological polar surface area: 92.34, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatab... | No | CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | single_pred_Tox_AMES | 251 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES N/C(=N\OS(=O)(=O)O)c1ccccc1, assess using features MW: 216.22, logP: 0.13, TPSA: 101.98, HBD: 2, HBA: 4, rotatable bonds: 3, Fsp3: 0.00, aromatic rings: 1, heteroato... | No | N/C(=N\OS(=O)(=O)O)c1ccccc1 | single_pred_Tox_AMES | 252 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound ClCc1cc2cccc3ccc4c5ccccc5cc1c4c32 with descriptors MW: 300.79, logP: 6.48, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 1... | Yes | ClCc1cc2cccc3ccc4c5ccccc5cc1c4c32 | single_pred_Tox_AMES | 253 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc2c(c1)C(C)c1cc(C)ccc1-2, assess using features MW: 208.30, logP: 4.44, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.25, aromatic rings: 2, heteroato... | No | Cc1ccc2c(c1)C(C)c1cc(C)ccc1-2 | single_pred_Tox_AMES | 254 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45, consider physicochemical properties (Molecular weight: 286.33, logP: 4.74, Topological polar surface area: 26.30, HBD: 0, HBA: 2, rotat... | Yes | CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45 | single_pred_Tox_AMES | 255 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1 with descriptors MW: 269.30, logP: 4.07, Topological polar surface area: 74.05, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bonds: 3... | Yes | CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1 | single_pred_Tox_AMES | 256 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=S1(=O)CCCO1 using its calculated profile: Molecular weight: 122.14, logP: -0.26, TPSA: 43.37, HBD: 0, Hydrogen bond acceptor: 3, rotatable bonds: 0, Fsp3: 1.00, aromatic rings: 0, heteroato... | Yes | O=S1(=O)CCCO1 | single_pred_Tox_AMES | 257 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C1OC(O)C(C(Cl)Br)=C1Cl, consider physicochemical properties (Molecular weight: 261.89, logP: 1.31, Topological polar surface area: 46.53, HBD: 1, HBA: 3, rotatable bonds:... | Yes | O=C1OC(O)C(C(Cl)Br)=C1Cl | single_pred_Tox_AMES | 258 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1ccc(CN2C3c4ccccc4-c4ccccc4C32)cc1, consider physicochemical properties (Molecular weight: 297.40, logP: 5.27, Topological polar surface area: 3.01, HBD: 0, HBA: 1, rotat... | Yes | Cc1ccc(CN2C3c4ccccc4-c4ccccc4C32)cc1 | single_pred_Tox_AMES | 259 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Nc1ccc(Sc2ccccc2)cc1 with descriptors MW: 201.29, logP: 3.42, Topological polar surface area: 26.02, Hydrogen bond donor: 1, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.00... | Yes | Nc1ccc(Sc2ccccc2)cc1 | single_pred_Tox_AMES | 260 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)N(O)c1ccc2ccccc2c1 with descriptors MW: 201.22, logP: 2.58, Topological polar surface area: 40.54, Hydrogen bond donor: 1, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: ... | Yes | CC(=O)N(O)c1ccc2ccccc2c1 | single_pred_Tox_AMES | 261 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1, consider physicochemical properties (Molecular weight: 196.16, logP: 0.95, Topological polar surface area: 85.38, HBD: 1, HBA: 4, rotatab... | Yes | CNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 | single_pred_Tox_AMES | 262 |
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-])c1ccc2c(c1)oc1ccccc12, consider physicochemical properties (Molecular weight: 213.19, logP: 3.49, Topological polar surface area: 56.28, HBD: 0, HBA: 3, rotatab... | Yes | O=[N+]([O-])c1ccc2c(c1)oc1ccccc12 | single_pred_Tox_AMES | 263 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CNc1ccc2nccnc2c1C, consider physicochemical properties (Molecular weight: 173.22, logP: 1.98, Topological polar surface area: 37.81, HBD: 1, HBA: 3, rotatable bonds: 1, Fsp... | Yes | CNc1ccc2nccnc2c1C | single_pred_Tox_AMES | 264 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1 with descriptors MW: 284.36, logP: 5.25, Topological polar surface area: 17.07, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bon... | No | O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1 | single_pred_Tox_AMES | 265 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1c(Cl)cnc2ccccc12, assess using features MW: 177.63, logP: 3.20, TPSA: 12.89, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 0.10, aromatic rings: 2, heteroatoms: 2, fo... | No | Cc1c(Cl)cnc2ccccc12 | single_pred_Tox_AMES | 266 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F using its calculated profile: Molecular weight: 307.21, logP: 2.81, TPSA: 98.27, HBD: 1, Hydrogen bond acceptor: 6, rotatable bonds: 3, Fsp3: 0.1... | Yes | O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F | single_pred_Tox_AMES | 267 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C1=C[C@H]2O[C@H]2c2cc3ccc4cccc5ccc(c21)c3c45, assess using features MW: 268.31, logP: 5.05, TPSA: 12.53, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 0.10, aromatic rin... | Yes | C1=C[C@H]2O[C@H]2c2cc3ccc4cccc5ccc(c21)c3c45 | single_pred_Tox_AMES | 268 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 using its calculated profile: Molecular weight: 287.17, logP: 3.83, TPSA: 34.14, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.00, aromatic ... | No | O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | single_pred_Tox_AMES | 269 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COP(=O)(OC)OC using its calculated profile: Molecular weight: 140.07, logP: 1.03, TPSA: 44.76, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fsp3: 1.00, aromatic rings: 0, heteroatom... | Yes | COP(=O)(OC)OC | single_pred_Tox_AMES | 270 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3, assess using features MW: 284.36, logP: 5.04, TPSA: 20.23, HBD: 1, HBA: 1, rotatable bonds: 0, Fsp3: 0.14, aromatic rings: 4, h... | No | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3 | single_pred_Tox_AMES | 271 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1 using its calculated profile: Molecular weight: 275.16, logP: 3.35, TPSA: 41.99, HBD: 1, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.20, aromatic ring... | Yes | Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1 | single_pred_Tox_AMES | 272 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(Nc1ccccc1)Nc1snc2ccccc12 with descriptors MW: 269.33, logP: 3.94, Topological polar surface area: 54.02, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fs... | No | O=C(Nc1ccccc1)Nc1snc2ccccc12 | single_pred_Tox_AMES | 273 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1 with descriptors MW: 548.71, logP: 2.79, Topological polar surface area: 92.30, Hydrogen bond donor: 0, Hydrogen bond acceptor: 10, rotat... | No | C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1 | single_pred_Tox_AMES | 274 |
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/c1cc(OC)ccc1OC, consider physicochemical properties (Molecular weight: 178.23, logP: 2.74, Topological polar surface area: 18.46, HBD: 0, HBA: 2, rotatable bonds: 3, ... | No | C/C=C/c1cc(OC)ccc1OC | single_pred_Tox_AMES | 275 |
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)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O, consider physicochemical properties (Molecular weight: 398.40, logP: 3.70, Topological polar surface area: 141.31, HBD: 3,... | No | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | single_pred_Tox_AMES | 276 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES c1cc2cnncc2cn1, assess using features MW: 131.14, logP: 1.02, TPSA: 38.67, HBD: 0, HBA: 3, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 3, formal ... | No | c1cc2cnncc2cn1 | single_pred_Tox_AMES | 277 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34 with descriptors MW: 268.32, logP: 5.44, Topological polar surface area: 20.23, Hydrogen bond donor: 1, Hydrogen bond acceptor: 1, rotatable bonds: 0,... | Yes | Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34 | single_pred_Tox_AMES | 278 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C using its calculated profile: Molecular weight: 254.33, logP: 2.79, TPSA: 52.60, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 9, Fsp3: 0.57, aromatic rin... | No | C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | single_pred_Tox_AMES | 279 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(=O)c1ccc2ccccc2c1 using its calculated profile: Molecular weight: 170.21, logP: 3.04, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.08, aromatic rings: 2, het... | No | CC(=O)c1ccc2ccccc2c1 | single_pred_Tox_AMES | 280 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C(CCl)c1ccccc1 using its calculated profile: Molecular weight: 154.60, logP: 2.11, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 2, Fsp3: 0.12, aromatic rings: 1, heteroa... | No | O=C(CCl)c1ccccc1 | single_pred_Tox_AMES | 281 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13 using its calculated profile: Molecular weight: 292.25, logP: 4.30, TPSA: 86.28, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fs... | Yes | O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13 | single_pred_Tox_AMES | 282 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCC(=O)Nc1snc2ccc(C)cc12 using its calculated profile: Molecular weight: 220.30, logP: 2.95, TPSA: 41.99, HBD: 1, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.27, aromatic rings: 2,... | No | CCC(=O)Nc1snc2ccc(C)cc12 | single_pred_Tox_AMES | 283 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1O, assess using features MW: 259.22, logP: -2.86, TPSA: 151.06, HBD: 5, HBA: 9, rotatable bonds: 2, Fsp3: 0.56, aromatic rings: 1, hete... | No | Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1O | single_pred_Tox_AMES | 284 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: CC(C)Oc1ccccc1OC(=O)N(C)N=O, consider physicochemical properties such as the molecular weight: 238.24, logP: 2.59, TPSA: 68.20, HBD: 0, HBA: 5, RotBonds: 4, Fsp3: 0.36, ... | Yes | CC(C)Oc1ccccc1OC(=O)N(C)N=O | single_pred_Tox_AMES | 285 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=[N+]([O-])c1ccc2c3c(c(O)ccc13)-c1ccccc1-2 with descriptors MW: 263.25, logP: 4.10, Topological polar surface area: 63.37, Hydrogen bond donor: 1, Hydrogen bond acceptor: 3, rotatab... | Yes | O=[N+]([O-])c1ccc2c3c(c(O)ccc13)-c1ccccc1-2 | single_pred_Tox_AMES | 286 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN(N=O)c1ccccc1 with descriptors MW: 136.15, logP: 1.80, Topological polar surface area: 32.67, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.14, aro... | Yes | CN(N=O)c1ccccc1 | single_pred_Tox_AMES | 287 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12, assess using features MW: 309.37, logP: 2.79, TPSA: 58.37, HBD: 1, HBA: 4, rotatable bonds: 5, Fsp3: 0.22, aromatic rings: 3, ... | No | CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12 | single_pred_Tox_AMES | 288 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1, assess using features MW: 310.69, logP: 3.58, TPSA: 58.20, HBD: 2, HBA: 2, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 2, h... | No | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1 | single_pred_Tox_AMES | 289 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1 using its calculated profile: Molecular weight: 260.34, logP: 4.19, TPSA: 52.04, HBD: 2, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.00, aromatic... | Yes | Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1 | single_pred_Tox_AMES | 290 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1cnc2ccc3c(nc(NC4OC(C(=O)O)C(O)C(O)C4O)n3C)c2n1 with descriptors MW: 389.37, logP: -0.87, Topological polar surface area: 162.85, Hydrogen bond donor: 5, Hydrogen bond acceptor: 10... | No | Cc1cnc2ccc3c(nc(NC4OC(C(=O)O)C(O)C(O)C4O)n3C)c2n1 | single_pred_Tox_AMES | 291 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1, consider physicochemical properties (Molecular weight: 262.33, logP: 2.90, Topological polar surface area: 43.37, HBD: 0, HBA: 3, rotatable ... | No | Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1 | single_pred_Tox_AMES | 292 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2, consider physicochemical properties (Molecular weight: 328.28, logP: 1.86, Topological polar surface area: 84.20, HBD: 0, HBA: ... | Yes | COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2 | single_pred_Tox_AMES | 293 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C45CC(Cl)CCC5(C)C3CCC12C using its calculated profile: Molecular weight: 565.24, logP: 8.34, TPSA: 40.39, HBD: 0, Hydrogen bond acceptor: 3, rotat... | No | CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C45CC(Cl)CCC5(C)C3CCC12C | single_pred_Tox_AMES | 294 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C1CCCCCC2OC2CCCC1, assess using features MW: 182.31, logP: 3.67, TPSA: 12.53, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 1, form... | No | C1CCCCCC2OC2CCCC1 | single_pred_Tox_AMES | 295 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=c1c2c(O)cccc2oc2cc3c(c(O)c12)C1CCOC1O3 using its calculated profile: Molecular weight: 312.28, logP: 2.58, TPSA: 89.13, HBD: 2, Hydrogen bond acceptor: 6, rotatable bonds: 0, Fsp3: 0.24, ar... | No | O=c1c2c(O)cccc2oc2cc3c(c(O)c12)C1CCOC1O3 | single_pred_Tox_AMES | 296 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc3ccccc23)cc1, assess using features MW: 462.04, logP: 7.11, TPSA: 37.39, HBD: 1, HBA: 4, rotatable bonds: 12, Fsp3: 0.32, aromatic ... | Yes | CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc3ccccc23)cc1 | single_pred_Tox_AMES | 297 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(=O)OCc1c2ccccc2cc2ccc3ccccc3c12, consider physicochemical properties (Molecular weight: 300.36, logP: 5.21, Topological polar surface area: 26.30, HBD: 0, HBA: 2, rotata... | Yes | CC(=O)OCc1c2ccccc2cc2ccc3ccccc3c12 | single_pred_Tox_AMES | 298 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(O)c1cc(O)c2cccc(O)c2n1 with descriptors MW: 205.17, logP: 1.34, Topological polar surface area: 90.65, Hydrogen bond donor: 3, Hydrogen bond acceptor: 4, rotatable bonds: 1, Fsp3... | No | O=C(O)c1cc(O)c2cccc(O)c2n1 | single_pred_Tox_AMES | 299 |
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