Molecule card · MolClass #6045
69658-14-6
69658-14-6: 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
- 6045
- InChIKey
- MIFRQFLBTQFDII-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc1ccc3c4ccccc4(C(=O)c2cccc1c23)
- Standard InChI
- InChI=1S/C21H16O3S/c1-2-24-19(22)12-25-18-11-10-14-13-6-3-4-7-15(13)21(23)17-9-5-8-16(18)20(14)17/h3-11H,2,12H2,1H3
- 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
- 69658-13-5#3427
- 82-05-3#3792
- 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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.363
- 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 · 69658-14-6