Molecule card · MolClass #3028
132172-57-7
132172-57-7: 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
- 3028
- InChIKey
- PGMRWRQBMDSQPZ-UHFFFAOYSA-N
- Canonical SMILES
- OC3C=Cc4c1ccccc1c2cc5ccccc5(cc2c4(C3(O)))
- Standard InChI
- InChI=1S/C22H16O2/c23-20-10-9-17-15-7-3-4-8-16(15)18-11-13-5-1-2-6-14(13)12-19(18)21(17)22(20)24/h1-12,20,22-24H
- Stored Murcko scaffold
- c1ccc2cc3c(cc2c1)c4ccccc4c5C=CCCc53
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 · 132172-57-7