Molecule card · MolClass #30083
14743269
14743269: 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
- 14743269Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30083
- InChIKey
- LVENVUHBIDYWKR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2cnnc2SCc3cn4cccnc4(n3)
- Standard InChI
- InChI=1S/C15H12N6S/c1-2-5-13(6-3-1)21-11-17-19-15(21)22-10-12-9-20-8-4-7-16-14(20)18-12/h1-9,11H,10H2
- Stored Murcko scaffold
- n1nc(SCc2nc3ncccn3c2)n(c1)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · 14743269