Molecule card · MolClass #8777
6313-44-6
6313-44-6: 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
- 8777
- InChIKey
- UWLBXNSHGLMXLU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1C(c3ccccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H9NO3/c16-14-11-7-3-1-5-9(11)13(15(17)18)10-6-2-4-8-12(10)14/h1-8,13H
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]c3ccccc3C2
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.
- 3571-31-1#2579
- 3022-61-5#3604
- 1143-38-0#3642
- 75464-10-7#3820
- 75464-11-8#4730
- 90-44-8#5269
- 22412668#30597
- Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1#156332
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.165
- 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 · 6313-44-6