Molecule card · MolClass #4763
196-77-0
196-77-0: 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
- 4763
- InChIKey
- KTUUKOLUMWVAQP-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2ccc3c6cccc5C=Cc(c4ccc(c1)c2c34)c56
- Standard InChI
- InChI=1S/C22H12/c1-3-13-7-11-18-16-6-2-5-15-9-10-17(21(15)16)19-12-8-14(4-1)20(13)22(18)19/h1-12H
- Stored Murcko scaffold
- c1cc2ccc3c4cccc5C=Cc(c6ccc(c1)c2c36)c54
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.024
- 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 · 196-77-0
Ames Categorization
Dataset #6 · 196-77-0