Molecule card · MolClass #45741
24807162
24807162: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24807162Mitochondrial Fusion · compound_name
- MolClass ID
- 45741
- InChIKey
- HBEHRXXVVSKLRK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c2nc3CC(C)(C)OCc3(cc2(C#N))
- Standard InChI
- InChI=1S/C17H23N3O/c1-12-4-6-20(7-5-12)16-13(10-18)8-14-11-21-17(2,3)9-15(14)19-16/h8,12H,4-7,9,11H2,1-3H3
- Stored Murcko scaffold
- n1c(ccc2c1CCOC2)N3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.442
- 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.
Mitochondrial Fusion
Dataset #19 · 24807162