Molecule card · MolClass #7192
230-27-3
230-27-3: 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
- 7192
- InChIKey
- WZJYKHNJTSNBHV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)ccc2cccnc23
- Standard InChI
- InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
- Stored Murcko scaffold
- n1cccc2ccc3ccccc3c12
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.
- 163275-58-9#2614
- 163275-62-5#3203
- 163275-57-8#5768
- 163275-61-4#6031
- 67410-22-4#6283
- 163275-60-3#6379
- 163275-64-7#6808
- 163275-59-0#7286
- 3643-2657#24685
- 24811349#29509
- 49644446#33140
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
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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 · 230-27-3
Ames Categorization
Dataset #6 · 230-27-3