Molecule card · MolClass #25842
24829985
24829985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24829985Antifungal Pump Inhibitors · compound_name24829985Mitochondrial Fusion · compound_name
- MolClass ID
- 25842
- InChIKey
- GBXVBOZHEQNEBE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)SC1=NN=C(C)C(=O)N1(N)
- Standard InChI
- InChI=1S/C7H12N4OS/c1-4(2)13-7-10-9-5(3)6(12)11(7)8/h4H,8H2,1-3H3
- Stored Murcko scaffold
- n1nccnc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.03
- 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 · 24829985
Mitochondrial Fusion
Dataset #19 · 24829985