Molecule card · MolClass #28741
24818907
24818907: 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
- 24818907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28741
- InChIKey
- GDTOXWMNUZDSTB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)S(=O)(=O)c1cnc2c(cnn2(c1(N)))c3ccsc3
- Standard InChI
- InChI=1S/C14H16N4O2S2/c1-14(2,3)22(19,20)11-7-16-13-10(9-4-5-21-8-9)6-17-18(13)12(11)15/h4-8H,15H2,1-3H3
- Stored Murcko scaffold
- n1cccn2ncc(-c3cscc3)c12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.092
- 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 · 24818907