Molecule card · MolClass #44620
17408464
17408464: 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
- 17408464Mitochondrial Fusion · compound_name
- MolClass ID
- 44620
- InChIKey
- ZXTNHQIQZMJFKM-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cccc3c(C=C(C#N)C#N)cn(CC(=O)N1CCCCC1)c23
- Standard InChI
- InChI=1S/C21H22N4O/c1-2-17-7-6-8-19-18(11-16(12-22)13-23)14-25(21(17)19)15-20(26)24-9-4-3-5-10-24/h6-8,11,14H,2-5,9-10,15H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccn2C[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.901
- 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 · 17408464