Molecule card · MolClass #46734
3717677
3717677: 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
- 3717677Mitochondrial Fusion · compound_name
- MolClass ID
- 46734
- InChIKey
- AHEYNPUBKGBBDR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Cl)N(Cc3nnc2CCCCCn23)c4ccccc4
- Standard InChI
- InChI=1S/C21H22ClN5O/c22-16-10-12-17(13-11-16)23-21(28)27(18-7-3-1-4-8-18)15-20-25-24-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,23,28)
- Stored Murcko scaffold
- n1nc2n(c1CN([CH]Nc3ccccc3)c4ccccc4)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.
- 4247267#46599
- 24831618#48047
- 24811967#48093
- Cc1ccc(cc1)N(Cc1nnc2CCCCCn21)C(=O)Nc1ccccc1#151553
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.886 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.006
- 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 · 3717677