Molecule card · MolClass #3045
132172-58-8
132172-58-8: 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
- 3045
- InChIKey
- RRFAGUKOFFEOLW-UHFFFAOYSA-N
- Canonical SMILES
- OC2C=Cc3c4cc5ccccc5(cc4(c1ccccc1c3(C2(O))))
- Standard InChI
- InChI=1S/C22H16O2/c23-20-10-9-17-19-12-14-6-2-1-5-13(14)11-18(19)15-7-3-4-8-16(15)21(17)22(20)24/h1-12,20,22-24H
- Stored Murcko scaffold
- c1ccc2cc3c4C=CCCc4c5ccccc5c3cc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.225
- 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 · 132172-58-8