Molecule card · MolClass #34599
24828042
24828042: 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
- 24828042Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34599
- InChIKey
- ZEJFHBJQLLBUSX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(n1)SCc2cn3c(C)cccc3(n2)
- Standard InChI
- InChI=1S/C14H14N4S/c1-10-6-7-15-14(16-10)19-9-12-8-18-11(2)4-3-5-13(18)17-12/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1SCc2nc3ccccn3c2
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.
- 2069025#14707
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.01
- 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 · 24828042