Molecule card · MolClass #25039
3254-3800
3254-3800: 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
- 3254-3800Compound aggregation · compound_name
- MolClass ID
- 25039
- InChIKey
- Not recorded
- Canonical SMILES
- Oc3ccccc3(C=NNC(=O)c1cc(n[nH]1)c2ccc(cc2Cl)Cl)
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cc(n[nH]2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.473
- 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 · 3254-3800