Molecule card · MolClass #46599
4247267
4247267: 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
- 4247267Mitochondrial Fusion · compound_name
- MolClass ID
- 46599
- InChIKey
- BGXVLUGGXZNOBS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N(Cc3nnc2CCCCCn23)C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C22H25N5O/c1-17-9-8-12-19(15-17)27(22(28)23-18-10-4-2-5-11-18)16-21-25-24-20-13-6-3-7-14-26(20)21/h2,4-5,8-12,15H,3,6-7,13-14,16H2,1H3,(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.
- 3717677#46734
- 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
- 375.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.821
- 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 · 4247267