Molecule card · MolClass #27711
3714679
3714679: 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
- 3714679Antifungal Pump Inhibitors · compound_name3714679Mitochondrial Fusion · compound_name
- MolClass ID
- 27711
- InChIKey
- JXHJAKKUGWPHNV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CCO)c(C)c2(Oc1ccccc1(O))
- Standard InChI
- InChI=1S/C13H16N2O3/c1-9-13(10(2)15(14-9)7-8-16)18-12-6-4-3-5-11(12)17/h3-6,16-17H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cc(Oc2ccccc2)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.
- 1256839#16524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.437
- 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 · 3714679
Mitochondrial Fusion
Dataset #19 · 3714679