Molecule card · MolClass #45335
24800529
24800529: 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
- 24800529Mitochondrial Fusion · compound_name
- MolClass ID
- 45335
- InChIKey
- PPAVDIXJQINVHU-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)C(=O)c3nc1ccccn1c3(CNC2CCC2)
- Standard InChI
- InChI=1S/C18H26N4O/c1-3-4-11-21(2)18(23)17-15(13-19-14-8-7-9-14)22-12-6-5-10-16(22)20-17/h5-6,10,12,14,19H,3-4,7-9,11,13H2,1-2H3
- Stored Murcko scaffold
- n1cc(n2ccccc12)CNC3CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.332
- 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 · 24800529