Molecule card · MolClass #32736
24801401
24801401: 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
- 24801401Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32736
- InChIKey
- AXHYKTKTWXFPDG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(C[n+]1csc(C)c1(C))c(N)n2
- Standard InChI
- InChI=1S/C11H15N4S/c1-7-8(2)16-6-15(7)5-10-4-13-9(3)14-11(10)12/h4,6H,5H2,1-3H3,(H2,12,13,14)/q+1
- Stored Murcko scaffold
- n1cncc(c1)C[n+]2cscc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.258
- 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 · 24801401