Molecule card · MolClass #28708
862125
862125: 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
- 862125Antifungal Pump Inhibitors · compound_name862125Mitochondrial Fusion · compound_name
- MolClass ID
- 28708
- InChIKey
- OZAADURTHVCJNH-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)c1n(C)c(c[n+]1(C))Cl
- Standard InChI
- InChI=1S/C7H12ClN2O/c1-5(11)7-9(2)4-6(8)10(7)3/h4-5,11H,1-3H3/q+1
- Stored Murcko scaffold
- c1c[nH+]c[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 175.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.747
- 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 · 862125
Mitochondrial Fusion
Dataset #19 · 862125