Molecule card · MolClass #25353
103288714
103288714: 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
- 103288714Liver Toxcicity · compound_name
- MolClass ID
- 25353
- InChIKey
- CZTQZXZIADLWOZ-YJBOKZPZSA-N
- Canonical SMILES
- O=C([O-])C3=C(C[n+]1ccccc1)CSC4C(NC(=O)Cc2cccs2)C(=O)N34
- Standard InChI
- InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m0/s1
- Stored Murcko scaffold
- s1cccc1C[CH]NC2[CH]N3C=C(CSC32)C[n+]4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.305
- 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 · 103288714