Molecule card · MolClass #33619
26659963
26659963: 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
- Imported compound names
- 26659963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33619
- InChIKey
- UMEFGDPTBUAZGO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(CC(=O)c1ccc(O)c(C)c1(O))cs2
- Standard InChI
- InChI=1S/C13H13NO3S/c1-7-11(15)4-3-10(13(7)17)12(16)5-9-6-18-8(2)14-9/h3-4,6,15,17H,5H2,1-2H3
- Stored Murcko scaffold
- n1cscc1C[CH]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.
- 26724206#27866
- 7976411#44034
- 856645#46308
- CCc1cc(C(=O)Cc2cscn2)c(O)cc1O#152838
- Cc1scc(CC(=O)c2ccc(O)cc2O)n1#152885
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.026
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26659963