Molecule card · MolClass #31197
851427
851427: 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
- 851427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31197
- InChIKey
- CJWPVUGGJZFAAF-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)CSc2ncnc1c(nsc12)c3cccs3
- Standard InChI
- InChI=1S/C15H16N4OS3/c1-3-19(4-2)11(20)8-22-15-14-13(16-9-17-15)12(18-23-14)10-6-5-7-21-10/h5-7,9H,3-4,8H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(nsc2c1)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.78
- 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 · 851427