Molecule card · MolClass #45074
17408994
17408994: 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
- 17408994Mitochondrial Fusion · compound_name
- MolClass ID
- 45074
- InChIKey
- IAXVDXYESYNAMS-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cccc3c(C=C(C#N)C#N)cn(CC(=O)N1CCCCCC1)c23
- Standard InChI
- InChI=1S/C22H24N4O/c1-2-18-8-7-9-20-19(12-17(13-23)14-24)15-26(22(18)20)16-21(27)25-10-5-3-4-6-11-25/h7-9,12,15H,2-6,10-11,16H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccn2C[CH]N3CCCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.259
- 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 · 17408994