Molecule card · MolClass #35349
14722669
14722669: 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
- 14722669Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35349
- InChIKey
- ZMZGBETXVNWFHN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc2nnc(NS(=O)(=O)Cc1ccccc1)s2
- Standard InChI
- InChI=1S/C13H17N3O2S2/c1-10(2)8-12-14-15-13(19-12)16-20(17,18)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1nc(sc1)NSCc2ccccc2
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.
- 4264319#45831
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.547
- 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 · 14722669