Molecule card · MolClass #16113
1933427
1933427: 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
- 16113
- InChIKey
- HTYIPWZSGDUFJS-BQYQJAHWSA-N
- Canonical SMILES
- CCCOC(=O)c2c1CCCCc1sc2(NC(=O)C=CC(=O)O)
- Standard InChI
- InChI=1S/C16H19NO5S/c1-2-9-22-16(21)14-10-5-3-4-6-11(10)23-15(14)17-12(18)7-8-13(19)20/h7-8H,2-6,9H2,1H3,(H,17,18)(H,19,20)/b8-7+
- Stored Murcko scaffold
- s1ccc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.687
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1933427