Molecule card · MolClass #29142
7965238
7965238: 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
- 7965238Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29142
- InChIKey
- CYZJXPVUZCVQGI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc1nc(O)c2c(n1)OC(N)=C(C#N)C2(C(C)C)
- Standard InChI
- InChI=1S/C14H16N4O2S/c1-4-5-21-14-17-12(19)10-9(7(2)3)8(6-15)11(16)20-13(10)18-14/h4,7,9H,1,5,16H2,2-3H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnc2OC=CCc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.673
- 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 · 7965238