Molecule card · MolClass #3496
61695-72-5
61695-72-5: 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
- 3496
- InChIKey
- CKLWGOVDWZSDQU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)ccc4c5(cc2ccccc2c4(C3CO3))
- Standard InChI
- InChI=1S/C20H14O/c1-3-7-15-13(5-1)9-10-17-18(15)11-14-6-2-4-8-16(14)20(17)19-12-21-19/h1-11,19H,12H2
- Stored Murcko scaffold
- O1CC1c2c3ccccc3cc4c5ccccc5ccc42
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
- 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
- 270.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.421
- 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 · 61695-72-5