Molecule card · MolClass #30709
858592
858592: 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
- 858592Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30709
- InChIKey
- XFMPOFKLOCBDKF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC(O)C(=O)c1cccs1
- Standard InChI
- InChI=1S/C9H11NO4S/c1-2-14-9(13)10-8(12)7(11)6-4-3-5-15-6/h3-5,8,12H,2H2,1H3,(H,10,13)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.258
- 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 · 858592