Molecule card · MolClass #7478
130933-91-4
130933-91-4: 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
- 7478
- InChIKey
- OZOQTNHPJBUEGC-UHFFFAOYSA-N
- Canonical SMILES
- OC6C(O)C1OC1c3c6(ccc2c5C=Cc4cccc(cc23)c45)
- Standard InChI
- InChI=1S/C20H14O3/c21-17-13-7-6-11-12-5-4-9-2-1-3-10(15(9)12)8-14(11)16(13)19-20(23-19)18(17)22/h1-8,17-22H
- Stored Murcko scaffold
- O1C2c3c4cc5cccc6C=Cc(c4ccc3CCC12)c65
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.
- 130933-91-4#7855
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
- 302.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.643
- 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 · 130933-91-4