Molecule card · MolClass #2651
39653-72-0
39653-72-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 2651
- InChIKey
- SGMUADOXMCAHTK-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=Cc3cccc2cccc1c23
- Standard InChI
- InChI=1S/C13H7N/c14-8-11-7-10-5-1-3-9-4-2-6-12(11)13(9)10/h1-7H
- Stored Murcko scaffold
- c1cc2cccc3C=Cc(c1)c23
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.
- 13132-28-0#8131
- 10353-98-7#8147
- 10353-99-8#8256
- 17385895#26156
- 16953592#40938
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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.
Toxicity Benchmark
Dataset #5 · 39653-72-0
Ames Categorization
Dataset #6 · 39653-72-0