Molecule card · MolClass #33110
26727406
26727406: 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
- 26727406Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33110
- InChIKey
- KKJYAGFAXWHDOK-CSKARUKUSA-N
- Canonical SMILES
- CC(C)(C)S(=O)(=O)C(C#N)=Cc1c(ccs1)C2OCCO2
- Standard InChI
- InChI=1S/C14H17NO4S2/c1-14(2,3)21(16,17)10(9-15)8-12-11(4-7-20-12)13-18-5-6-19-13/h4,7-8,13H,5-6H2,1-3H3/b10-8+
- Stored Murcko scaffold
- O1CCOC1c2cscc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.108
- 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 · 26727406