Molecule card · MolClass #40166
3714883
3714883: 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
- 3714883Mitochondrial Fusion · compound_name
- MolClass ID
- 40166
- InChIKey
- VPIIZRMCXVWXNW-UHFFFAOYSA-N
- Canonical SMILES
- C3CCc4nnc(CN2CCCc1ccccc12)n4(CC3)
- Standard InChI
- InChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2
- Stored Murcko scaffold
- n1nc2n(c1CN3c4ccccc4CCC3)CCCCC2
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
- 3
- 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
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.315
- 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 · 3714883