Molecule card · MolClass #9068
100593-23-5
100593-23-5: 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
- 9068
- InChIKey
- PAJDGJYLNJGDDA-UHFFFAOYSA-N
- Canonical SMILES
- O=Nc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H8N2O3/c19-17-13-7-3-9-1-2-10-4-8-14(18(20)21)12-6-5-11(13)15(9)16(10)12/h1-8H
- Stored Murcko scaffold
- c1cc2ccc3cccc4ccc(c1)c2c34
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.
- 24471-48-5#2522
- 1086-00-6#2649
- 1785-51-9#2911
- 95331-48-9#3024
- 17075-03-5#3141
- 3029-19-4#3308
- 6217-22-7#3345
- 91598-91-3#3857
- 24463-15-8#4387
- NOCAS_M190#4407
- 180913-77-3#4479
- 34244-14-9#4764
- 105708-79-0#5061
- 26651-23-0#5288
- 86674-51-3#5783
- 2381-21-7#5834
- NOCAS_M273#5976
- 1606-67-3#6455
- 22755-15-3#6582
- 1732-23-6#6798
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
- 72.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.578
- 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 · 100593-23-5