Molecule card · MolClass #8316
81340-58-1
81340-58-1: 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
- 8316
- InChIKey
- KUIZRZFISMTDJY-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c5ccc2c1ccccc1c4cccc3ccc5(c2c34)
- Standard InChI
- InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-6-2-1-5-13(14)15-7-3-4-12-8-9-17(18)20(16)19(12)15/h1-11H
- Stored Murcko scaffold
- c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
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.
- 192-97-2#6234
- 115664-51-2#7632
- 115664-50-1#7633
- 134998-77-9#7773
- 134998-78-0#7801
- 91259-16-4#8273
- 120812-48-8#8335
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
- 297.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.304
- 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 · 81340-58-1