Molecule card · MolClass #30948
24832819
24832819: 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
- 24832819Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30948
- InChIKey
- FHDDGPTUSASJCA-SREVYHEPSA-N
- Canonical SMILES
- CC(=O)N(c1ccccc1(F))c2nc(C=CC(=O)O)cs2
- Standard InChI
- InChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)/b7-6-
- Stored Murcko scaffold
- n1ccsc1[N]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.928
- 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 · 24832819