Molecule card · MolClass #17893
3037002
3037002: 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
- 17893
- InChIKey
- KZTOCSCQOARFRW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nc(CS(=O)CC(=O)O)c(C)o2
- Standard InChI
- InChI=1S/C14H15NO5S/c1-9-12(7-21(18)8-13(16)17)15-14(20-9)10-4-3-5-11(6-10)19-2/h3-6H,7-8H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1ccoc1-c2ccccc2
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.
- ZINC01495950#23454
- 22408619#37989
- 17406886#38887
- 14727846#39123
- 857399#40858
- 4246522#52166
- 4245002#52179
- CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
- COc1cccc(c1)c1oc(N)c(n1)C#N#154896
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.352
- 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 · 3037002