Molecule card · MolClass #3427
69658-13-5
69658-13-5: 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
- 3427
- InChIKey
- QQRGUQLAJOQLIW-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CSc1ccc3c4ccccc4(C(=O)c2cccc1c23)
- Standard InChI
- InChI=1S/C19H12O3S/c20-17(21)10-23-16-9-8-12-11-4-1-2-5-13(11)19(22)15-7-3-6-14(16)18(12)15/h1-9H,10H2,(H,20,21)
- Stored Murcko scaffold
- c1ccc2c(c1)cc3cccc4cccc2c43
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.
- 3688-79-7#3021
- 16306-16-4#3279
- 82-05-3#3792
- 69658-14-6#6045
- 69658-17-9#7442
- 226105#11186
- 1980404#17691
- 17510461#28526
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.619
- 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 · 69658-13-5