Molecule card · MolClass #32249
24798311
24798311: 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
- 24798311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32249
- InChIKey
- VVHRMXZVHHJCDC-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(N2CCN=C2(Nc1nc(C)cc(C)n1))=S
- Standard InChI
- InChI=1S/C12H18N6S/c1-4-13-12(19)18-6-5-14-11(18)17-10-15-8(2)7-9(3)16-10/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,16,17)
- Stored Murcko scaffold
- n1cccnc1NC=2[N]CCN2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.632
- 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 · 24798311