Molecule card · MolClass #30468
857114
857114: 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
- 857114Antifungal Pump Inhibitors · compound_name857114Mitochondrial Fusion · compound_name
- MolClass ID
- 30468
- InChIKey
- UZZLUFRHLWXBAH-UHFFFAOYSA-N
- Canonical SMILES
- OCC(CO)(CO)n1cnnn1
- Standard InChI
- InChI=1S/C5H10N4O3/c10-1-5(2-11,3-12)9-4-6-7-8-9/h4,10-12H,1-3H2
- Stored Murcko scaffold
- n1nc[nH]n1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.886
- 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 · 857114
Mitochondrial Fusion
Dataset #19 · 857114