Molecule card · MolClass #24681
3572-4569
3572-4569: 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
- 3572-4569Compound aggregation · compound_name
- MolClass ID
- 24681
- InChIKey
- Not recorded
- Canonical SMILES
- O=C5c2[nH]nc(c1ccccc1)c2C(c3ccccc3)N5(c4ccccc4)
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c2[CH]N(c3ccccc3)C(c4ccccc4)c2c1-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.423
- 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 · 3572-4569