Molecule card · MolClass #25025
2357-3049
2357-3049: 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
- 2357-3049Compound aggregation · compound_name
- MolClass ID
- 25025
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)[N+](=O)[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.
- 3254-3578#25048
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.152
- 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 · 2357-3049