Molecule card · MolClass #32364
24813230
24813230: 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
- 24813230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32364
- InChIKey
- CEMVUMHWHDMLDQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))S(=O)(=O)NC(C)(C)C
- Standard InChI
- InChI=1S/C11H17N5O2S/c1-7-6-8(2)16-9(12-7)13-10(14-16)19(17,18)15-11(3,4)5/h6,15H,1-5H3
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 97.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.785
- 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 · 24813230