Molecule card · MolClass #7632
115664-51-2
115664-51-2: 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
- MolClass ID
- 7632
- InChIKey
- JWOJCMLFEHGEJS-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc3ccc4ccc(c5c1ccccc1c2c3c45)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H11NO3/c22-16-10-8-12-6-5-11-7-9-15(21(23)24)19-13-3-1-2-4-14(13)20(16)18(12)17(11)19/h1-10,22H
- Stored Murcko scaffold
- c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
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.
- 192-97-2#6234
- 115664-50-1#7633
- 134998-77-9#7773
- 134998-78-0#7801
- 91259-16-4#8273
- 81340-58-1#8316
- 120812-48-8#8335
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.898
- 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.
Ames Categorization
Dataset #6 · 115664-51-2