Molecule card · MolClass #31688
14731312
14731312: 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
- 14731312Antifungal Pump Inhibitors · compound_name14731312Mitochondrial Fusion · compound_name
- MolClass ID
- 31688
- InChIKey
- SLAZPVUEIVSDMW-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)N(CC)C1NC(NC12)=S
- Standard InChI
- InChI=1S/C8H14N4OS/c1-3-11-5-6(10-7(14)9-5)12(4-2)8(11)13/h5-6H,3-4H2,1-2H3,(H2,9,10,14)
- Stored Murcko scaffold
- [N]1[CH][N]C2N[CH]NC12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.323
- 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 · 14731312
Mitochondrial Fusion
Dataset #19 · 14731312