Molecule card · MolClass #42934
856083
856083: 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
- 856083Mitochondrial Fusion · compound_name
- MolClass ID
- 42934
- InChIKey
- CBZQHICWBVVOJL-UHFFFAOYSA-N
- Canonical SMILES
- N#CC34(CCCCC4(CC1CCCCC1(C#N)N3(Cc2ccccn2)))
- Standard InChI
- InChI=1S/C21H26N4/c22-15-20-10-4-1-7-17(20)13-18-8-2-5-11-21(18,16-23)25(20)14-19-9-3-6-12-24-19/h3,6,9,12,17-18H,1-2,4-5,7-8,10-11,13-14H2
- Stored Murcko scaffold
- n1ccccc1CN2C3CCCCC3CC4CCCCC24
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.654
- 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 · 856083