Molecule card · MolClass #25022
3254-3297
3254-3297: 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
- 3254-3297Compound aggregation · compound_name
- MolClass ID
- 25022
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(NN=Cc1cc(ccc1Cl)[N+](=O)[O-])c2cc(n[nH]2)c3ccc4ccccc4(c3)
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cc(n[nH]2)-c3ccc4ccccc4c3
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.
- 3254-3286#25031
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.821 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.415
- 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 · 3254-3297