Molecule card · MolClass #25683
850781
850781: 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
- 850781Antifungal Pump Inhibitors · compound_name850781Mitochondrial Fusion · compound_name
- MolClass ID
- 25683
- InChIKey
- GBENGGJNKCCSFH-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)NC2C1N(C)C(=O)N2(C)
- Standard InChI
- InChI=1S/C7H12N4O2/c1-9-4-5(11(3)7(9)13)10(2)6(12)8-4/h4-5H,1-3H3,(H,8,12)
- Stored Murcko scaffold
- [N]1[CH][N]C2N[CH][N]C12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.156
- 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 · 850781
Mitochondrial Fusion
Dataset #19 · 850781