Molecule card · MolClass #7581
117929-13-2
117929-13-2: 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
- 7581
- InChIKey
- NHUOEGBUOIDRLN-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc2CCc3cc(cc4CCc(c1)c2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H12N2O4/c19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12/h5-8H,1-4H2
- Stored Murcko scaffold
- c1cc2c-3c(c1)CCc4cccc(c43)CC2
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.
- 10549-22-1#7782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.394
- 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 · 117929-13-2