Molecule card · MolClass #43962
857064
857064: 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
- 857064Mitochondrial Fusion · compound_name
- MolClass ID
- 43962
- InChIKey
- PDWBQXNXHUPCCT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)N3CC[N+]2(CCCC2)CC3
- Standard InChI
- InChI=1S/C13H20N3/c1-2-6-14-13(5-1)15-7-11-16(12-8-15)9-3-4-10-16/h1-2,5-6H,3-4,7-12H2/q+1
- Stored Murcko scaffold
- n1ccccc1N2CC[N+]3(CC2)CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.785
- 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 · 857064