Molecule card · MolClass #5119
97284-34-9
97284-34-9: 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
- 5119
- InChIKey
- KPWKQHVVKGWRLS-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncc2ccc3cccc4ccc1c2c34
- Standard InChI
- InChI=1S/C15H9NO/c17-15-12-7-6-10-3-1-2-9-4-5-11(8-16-15)14(12)13(9)10/h1-8H,(H,16,17)
- Stored Murcko scaffold
- n1cc2ccc3cccc4ccc(c1)c2c34
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.
- 193-98-6#2520
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.216
- 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 · 97284-34-9
Ames Categorization
Dataset #6 · 97284-34-9