Molecule card · MolClass #8599
31551-45-8
31551-45-8: 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
- 8599
- InChIKey
- HDVGAFBXTXDYIB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cc(ccc3(c2ccc(cc12)[N+](=O)[O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H
- Stored Murcko scaffold
- c1ccc-2c(c1)[CH]c3ccccc32
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.
- TILORONE#2137
- 486-25-9#2462
- 3096-52-4#7762
- 42135-22-8#8181
- 746-53-2#8286
- 129-79-3#8579
- 2068324#17217
- 24827574#32717
- 49665264#33037
- 47194552#33622
- 24834076#48954
- 14727976#51799
- 4244884#52175
- JFD 01192#80482
- RJC 01781#80632
- JFD 01196#81015
- RJC 00507#81180
- RJC 01747#81189
- Oc1ccc2c3ccccc3C(=O)c2c1#152068
- Nc1cccc2c3ccccc3C(=O)c12#154336
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 103.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.278
- 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 · 31551-45-8