Molecule card · MolClass #8655
138835-36-6
138835-36-6: 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
- 8655
- InChIKey
- WHTPKLNBMXPXHD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2ccc4c5ccccc5(nc3ccc1c2c34)
- Standard InChI
- InChI=1S/C19H10N2O2/c22-21(23)17-10-6-11-5-7-13-12-3-1-2-4-15(12)20-16-9-8-14(17)18(11)19(13)16/h1-10H
- Stored Murcko scaffold
- n1c2ccccc2c3ccc4cccc5ccc1c3c54
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.
- 24930-41-4#3069
- 138835-35-5#8550
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
- 56.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.23
- 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 · 138835-36-6