Molecule card · MolClass #16315
1950109
1950109: 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
- 16315
- InChIKey
- ZKYIULIRTLREAV-BQYQJAHWSA-N
- Canonical SMILES
- COC(=O)c2c(NC(=O)C=CC(=O)O)sc(C)c2(c1cc(C)ccc1(C))
- Standard InChI
- InChI=1S/C19H19NO5S/c1-10-5-6-11(2)13(9-10)16-12(3)26-18(17(16)19(24)25-4)20-14(21)7-8-15(22)23/h5-9H,1-4H3,(H,20,21)(H,22,23)/b8-7+
- Stored Murcko scaffold
- s1ccc(c1)-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.
- 1249448#18089
- 6049-2020#24937
- 17402993#33636
- 14729462#33848
- 14729965#39814
- 17402378#47857
- 14744335#51412
- 14744766#51413
- COC(=O)c1c(N)scc1c1ccc(Br)cc1#152424
- CCOC(=O)c1c(N)scc1c1ccc(F)cc1#154132
- CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N#154581
- COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O#154583
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 1950109