Molecule card · MolClass #31843
22406184
22406184: 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
- 22406184Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31843
- InChIKey
- JWYQPKPSVBGDIL-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(ncnc1s2)SCC(=O)Nc3ncc(c(C)c3Cl)Cl
- Standard InChI
- InChI=1S/C16H14Cl2N4OS2/c1-3-9-4-10-15(20-7-21-16(10)25-9)24-6-12(23)22-14-13(18)8(2)11(17)5-19-14/h4-5,7H,3,6H2,1-2H3,(H,19,22,23)
- Stored Murcko scaffold
- n1cnc(SC[CH]Nc2ncccc2)c3ccsc13
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.947
- 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 · 22406184