Molecule card · MolClass #45529
3716745
3716745: 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
- 3716745Mitochondrial Fusion · compound_name
- MolClass ID
- 45529
- InChIKey
- KCANVEYUHCAMAP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)P(=O)(C(=C(N1CCCCC1)N2CCCCC2)Cl)N(C)C
- Standard InChI
- InChI=1S/C16H32ClN4OP/c1-18(2)23(22,19(3)4)15(17)16(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14H2,1-4H3
- Stored Murcko scaffold
- [CH](N1CCCCC1)N2CCCCC2
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.
- 24811179#40437
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.879 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 3716745