Molecule card · MolClass #4132
3074-00-8
3074-00-8: 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
- 4132
- InChIKey
- CLIKSBRDCNSYNO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c5cccc4ccc3ccc2cccc1c2c3c45
- Standard InChI
- InChI=1S/C19H10O/c20-19-14-5-1-3-11-7-9-13-10-8-12-4-2-6-15(19)17(12)18(13)16(11)14/h1-10H
- Stored Murcko scaffold
- c1cc2ccc3ccc4cccc5cc(c1)c2c3c45
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
- 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
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.352
- 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 · 3074-00-8
Ames Categorization
Dataset #6 · 3074-00-8