Molecule card · MolClass #28588
24781594
24781594: 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
- 24781594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28588
- InChIKey
- VOJJYVULWWMTCQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc2nc(C)cc1COC(=O)c12
- Standard InChI
- InChI=1S/C11H11NO2S/c1-3-4-15-10-9-8(5-7(2)12-10)6-14-11(9)13/h3,5H,1,4,6H2,2H3
- Stored Murcko scaffold
- n1ccc2c(c1)[CH]OC2
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.
- HMDB04291#24142
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.89
- 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 · 24781594