Molecule card · MolClass #8081
13177-31-6
13177-31-6: 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
- 8081
- InChIKey
- JBCOKTTXCKLQBB-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c4cccc3c2cccc1cccc(c12)c34
- Standard InChI
- InChI=1S/C16H9NO2/c18-17(19)14-9-3-7-12-11-6-1-4-10-5-2-8-13(15(10)11)16(12)14/h1-9H
- Stored Murcko scaffold
- c1ccc-2c(c1)-c3cccc4cccc2c43
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.
- 192705-52-5#2567
- 88020-91-1#2570
- 2693-46-1#2626
- 103393-70-0#3151
- 5869-25-0#3471
- 13177-25-8#3727
- 88746-58-1#3745
- 13177-26-9#3834
- 135325-62-1#4052
- 135295-00-0#4424
- 133550-91-1#4740
- 103393-72-2#5042
- 957-52-8#5392
- 77061-07-5#5446
- 192705-54-7#5849
- 13177-27-0#5877
- 126831-76-3#5886
- 70249-46-6#5940
- 192705-53-6#6022
- 135294-99-4#6134
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.038
- 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 · 13177-31-6