Molecule card · MolClass #24460
0590-0525
0590-0525: 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
- 0590-0525Compound aggregation · compound_name
- MolClass ID
- 24460
- InChIKey
- KWOYWPHTHPVIAL-SDNWHVSQSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)C=4C(=O)Nc2ccc(cc2C=4(c3ccccc3))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C24H16N2O4/c27-21(14-11-16-7-3-1-4-8-16)23-22(17-9-5-2-6-10-17)19-15-18(26(29)30)12-13-20(19)25-24(23)28/h1-15H,(H,25,28)/b14-11+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]C=2[CH]Nc3ccccc3C2c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.166
- 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 · 0590-0525