Molecule card · MolClass #30664
26659644
26659644: 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
- 26659644Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30664
- InChIKey
- KXTRZMKQQCVLIV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C3C(C1)=Nc2ccccc2S3(=O))
- Standard InChI
- InChI=1S/C14H15NO2S/c1-14(2)7-10-13(11(16)8-14)18(17)12-6-4-3-5-9(12)15-10/h3-6,16H,7-8H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2SC3=CCCCC13
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.
- 26659863#26423
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.052
- 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 · 26659644