Molecule card · MolClass #28983
4259964
4259964: 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
- 4259964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28983
- InChIKey
- CNGXNMWOBWONQC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ncsc3(CCSc2nnc(O)n2(c1ccccc1))
- Standard InChI
- InChI=1S/C14H14N4OS2/c1-10-12(21-9-15-10)7-8-20-14-17-16-13(19)18(14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1nc(SCCc2scnc2)n(c1)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.315
- 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 · 4259964