Molecule card · MolClass #29245
859338
859338: 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
- 859338Antifungal Pump Inhibitors · compound_name859338Mitochondrial Fusion · compound_name
- MolClass ID
- 29245
- InChIKey
- JSBGBLBHUQLXJJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC13(CN2CN(C1)CC(CCC)(C2)C3(O))
- Standard InChI
- InChI=1S/C14H26N2O/c1-3-5-13-7-15-9-14(6-4-2,12(13)17)10-16(8-13)11-15/h12,17H,3-11H2,1-2H3
- Stored Murcko scaffold
- N12CN3CC(C1)CC(C2)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.281
- 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 · 859338
Mitochondrial Fusion
Dataset #19 · 859338