Molecule card · MolClass #35289
14732668
14732668: 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
- 14732668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35289
- InChIKey
- GJLQAIVYPWJRLG-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)CSc2nnc(c1ccncc1)n2(N)
- Standard InChI
- InChI=1S/C13H18N6OS/c1-3-18(4-2)11(20)9-21-13-17-16-12(19(13)14)10-5-7-15-8-6-10/h5-8H,3-4,9,14H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1)-c2ccncc2
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.
- 4240657#32560
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.76
- 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 · 14732668