Molecule card · MolClass #33497
17402216
17402216: 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
- 17402216Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33497
- InChIKey
- KPHVHDJMBYAUEL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Sc1nc(N)nc(c1(C#N))c2cccs2
- Standard InChI
- InChI=1S/C12H12N4S2/c1-7(2)18-11-8(6-13)10(15-12(14)16-11)9-4-3-5-17-9/h3-5,7H,1-2H3,(H2,14,15,16)
- Stored Murcko scaffold
- n1cnc(cc1)-c2sccc2
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.
- 24819420#30364
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.94
- 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 · 17402216