Molecule card · MolClass #37957
24804277
24804277: 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
- 24804277Mitochondrial Fusion · compound_name
- MolClass ID
- 37957
- InChIKey
- XZYKJFRNOFEZFD-UHFFFAOYSA-N
- Canonical SMILES
- C=CC[N+]1(CCCC1)CC#Cc2ccccc2
- Standard InChI
- InChI=1S/C16H20N/c1-2-12-17(13-6-7-14-17)15-8-11-16-9-4-3-5-10-16/h2-5,9-10H,1,6-7,12-15H2/q+1
- Stored Murcko scaffold
- C(#CC[NH+]1CCCC1)c2ccccc2
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.
- 17403556#42110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.363
- 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 · 24804277