Molecule card · MolClass #28413
24809643
24809643: 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
- 24809643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28413
- InChIKey
- VEPGLIZYYQDXHB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc1nc(NC(C)C)nc(n1)Sc2cc(C)nc(n2)Cl
- Standard InChI
- InChI=1S/C14H20ClN7S/c1-7(2)16-12-20-13(17-8(3)4)22-14(21-12)23-10-6-9(5)18-11(15)19-10/h6-8H,1-5H3,(H2,16,17,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1)Sc2ncncc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 24809643