Molecule card · MolClass #30364
24819420
24819420: 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
- 24819420Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30364
- InChIKey
- PYQVDTVMCOHWDL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C#N)c1nccc(n1)c2cccs2
- Standard InChI
- InChI=1S/C10H8N4S/c1-14(7-11)10-12-5-4-8(13-10)9-3-2-6-15-9/h2-6H,1H3
- Stored Murcko scaffold
- n1cnc(cc1)-c2sccc2
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.
- 17402216#33497
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.553
- 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 · 24819420