Molecule card · MolClass #38171
22400460
22400460: 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
- 22400460Mitochondrial Fusion · compound_name
- MolClass ID
- 38171
- InChIKey
- KGRFGARPBAOETG-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCC(C)N1C(=O)c2cc3ncc(CCCl)cn3(n2)
- Standard InChI
- InChI=1S/C16H21ClN4O/c1-11-4-3-5-12(2)21(11)16(22)14-8-15-18-9-13(6-7-17)10-20(15)19-14/h8-12H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc(cc12)[CH]N3CCCCC3
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.
- 24809984#48193
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.609
- 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 · 22400460