Molecule card · MolClass #25368
103699053
103699053: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103699053Liver Toxcicity · compound_name
- MolClass ID
- 25368
- InChIKey
- WDLWHQDACQUCJR-AGGBKSKLSA-N
- Canonical SMILES
- CC=CC=2CSC3C(NC(=O)C(N)c1ccc(O)cc1)C(=O)N3(C=2(C(=O)O))
- Standard InChI
- InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2-/t12-,13-,17-/m1/s1
- Stored Murcko scaffold
- S1CC=CN2[CH]C(N[CH]Cc3ccccc3)C12
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00774#548
- LOPAC 00789#1143
- Cephalexin monohydrate#1663
- Cefaclor#1687
- Cefadroxil#1769
- 194216#9628
- 40958#9682
- 89854521#31725
- O.CC1CSC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C=1C(O)=O#155367
- O.NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1#155382
- CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#155440
- CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#156126
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.592
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103699053