Molecule card · MolClass #24661
3261-0589
3261-0589: 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
- 3261-0589Compound aggregation · compound_name
- MolClass ID
- 24661
- InChIKey
- OWHNELUSRSIXLC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ccccc2(C(=O)Nc1ccccc1))c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H15N3O4/c24-19(14-10-12-16(13-11-14)23(26)27)22-18-9-5-4-8-17(18)20(25)21-15-6-2-1-3-7-15/h1-13H,(H,21,25)(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2[CH]Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.285
- 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 · 3261-0589