Molecule card · MolClass #25236
103643859
103643859: 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
- 103643859Liver Toxcicity · compound_name
- MolClass ID
- 25236
- InChIKey
- Not recorded
- Canonical SMILES
- CC(O)C(CO)NC(=O)C5CSSCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N5
- Standard InChI
- null
- Stored Murcko scaffold
- S1SCC([CH]NC([CH]NC([CH]NC[CH]NC[CH]NCC1)Cc2c[nH]c3ccccc32)Cc4ccccc4)N[CH]CCc5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 19
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 13
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 19
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 382.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1019.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 103643859