Molecule card · MolClass #46994
14741150
14741150: 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
- 14741150Mitochondrial Fusion · compound_name
- MolClass ID
- 46994
- InChIKey
- KILGTLYTTPXMDA-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)Cc3c(C)c(C#N)c2nc1ccccc1n2c3N4CCCCC4
- Standard InChI
- InChI=1S/C22H24N4/c1-15(2)13-17-16(3)18(14-23)21-24-19-9-5-6-10-20(19)26(21)22(17)25-11-7-4-8-12-25/h5-6,9-10H,1,4,7-8,11-13H2,2-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3N4CCCCC4
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.
- 1716977#16098
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.513
- 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 · 14741150