Molecule card · MolClass #30662
24819138
24819138: 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
- 24819138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30662
- InChIKey
- DYECJZGQRDLUQS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)Oc2c1cccnc1sc2(C(=O)OC)
- Standard InChI
- InChI=1S/C14H15NO5S/c1-4-19-13(16)8(2)20-10-9-6-5-7-15-12(9)21-11(10)14(17)18-3/h5-8H,4H2,1-3H3
- Stored Murcko scaffold
- n1cccc2ccsc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.087
- 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 · 24819138