Molecule card · MolClass #3820
75464-10-7
75464-10-7: 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
- 3820
- InChIKey
- KRTYVWKREPCSNP-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)C2c3cccc(O)c3(C(=O)c1c(O)cccc12)
- Standard InChI
- InChI=1S/C17H14O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,14,19-20H,2H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]c3ccccc3C2
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.
- 3571-31-1#2579
- 3022-61-5#3604
- 1143-38-0#3642
- 75464-11-8#4730
- 90-44-8#5269
- 6313-44-6#8777
- 22412668#30597
- Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1#156332
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.354
- 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 · 75464-10-7