Molecule card · MolClass #4452
159714-85-9
159714-85-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4452
- InChIKey
- YTAFSLWPIWFEGM-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c5ccccc5(cc4c1ccccc1C2OC2c34)
- Standard InChI
- InChI=1S/C20H16O/c1-2-13-14-8-4-3-7-12(14)11-17-15-9-5-6-10-16(15)19-20(21-19)18(13)17/h3-11,19-20H,2H2,1H3
- Stored Murcko scaffold
- O1C2c3ccccc3-c4cc5ccccc5cc4C12
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.
- 1155-38-0#3967
- 146683-80-9#4012
- 39834-38-3#5747
- 962-32-3#7173
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.521
- 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 · 159714-85-9