Molecule card · MolClass #3371
132832-26-9
132832-26-9: 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
- 3371
- InChIKey
- BDXOSOFNOOCLAD-UHFFFAOYSA-N
- Canonical SMILES
- OC2C(O)C6OC6(c3cc4c5ccccc5(c1ccccc1c4(cc23)))
- Standard InChI
- InChI=1S/C22H16O3/c23-19-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(15)10-18(17)21-22(25-21)20(19)24/h1-10,19-24H
- Stored Murcko scaffold
- O1C2c3cc4c5ccccc5c6ccccc6c4cc3CCC12
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
- 3
- 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
- 52.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.297
- 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 · 132832-26-9