Molecule card · MolClass #25048
3254-3578
3254-3578: 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
- 3254-3578Compound aggregation · compound_name
- MolClass ID
- 25048
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1ccc(cc1)C=NNC(=O)c2cc(n[nH]2)c3ccc(cc3)OCc4ccccc4
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cc(n[nH]2)-c3ccc(OCc4ccccc4)cc3
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.
- 2357-3049#25025
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.854
- 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.
Compound aggregation
Dataset #16 · 3254-3578