Molecule card · MolClass #4648
83053-57-0
83053-57-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4648
- InChIKey
- GNFMNRWHMUCFDL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cc1C(=O)CCc1c4ccc2ccccc2c34
- Standard InChI
- InChI=1S/C19H16O2/c1-2-21-18-11-16-14(9-10-17(16)20)15-8-7-12-5-3-4-6-13(12)19(15)18/h3-8,11H,2,9-10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2ccc4[CH]CCc43
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.
- 30835-61-1#2683
- 5836-85-1#4201
- 83053-60-5#4298
- 42028-27-3#4759
- 30835-65-5#4849
- 83053-58-1#6246
- 894-52-0#6663
- 144730-01-8#6730
- 892-17-1#6820
- 24684-56-8#6886
- 24684-49-9#6991
- 786-66-3#7028
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.445
- 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 · 83053-57-0
Ames Categorization
Dataset #6 · 83053-57-0