Molecule card · MolClass #28231
26727028
26727028: 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
- 26727028Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28231
- InChIKey
- USFVOBZZAQHAJH-DJKKODMXSA-N
- Canonical SMILES
- CN2c3ccccc3(C(O)=C(C=Nc1ccc(F)cc1(F))S2(=O)(=O))
- Standard InChI
- InChI=1S/C16H12F2N2O3S/c1-20-14-5-3-2-4-11(14)16(21)15(24(20,22)23)9-19-13-7-6-10(17)8-12(13)18/h2-9,21H,1H3/b19-9+
- Stored Murcko scaffold
- N(=CC=1SNc2ccccc2C1)c3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.198
- 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 · 26727028