Molecule card · MolClass #28878
3712540
3712540: 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
- 3712540Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28878
- InChIKey
- WQZPZENOIWKZLN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3cc(CSC1=NCCS1)nc3(n2)
- Standard InChI
- InChI=1S/C12H14N4S2/c1-8-5-9(2)16-6-10(15-11(16)14-8)7-18-12-13-3-4-17-12/h5-6H,3-4,7H2,1-2H3
- Stored Murcko scaffold
- n1cccn2cc(nc12)CSC3=NCCS3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.559
- 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 · 3712540