Molecule card · MolClass #25387
103197669
103197669: 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
- 103197669Liver Toxcicity · compound_name
- MolClass ID
- 25387
- InChIKey
- Not recorded
- Canonical SMILES
- NC2=Nc1[nH]cnc1C(N2)=S
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2N=CN[CH]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 00490#148
- LOPAC 00932#485
- 103567639#25222
- Cl.CC(C)C(N)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12#156127
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.042
- 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 · 103197669