Molecule card · MolClass #40687
14726649
14726649: 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
- 14726649Mitochondrial Fusion · compound_name
- MolClass ID
- 40687
- InChIKey
- HRLKCUOCTZPUNS-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc4c(c1)nnn4(C2CCN(CC2)Cc3c(cccc3Cl)Cl)
- Standard InChI
- InChI=1S/C18H17Cl2FN4/c19-15-2-1-3-16(20)14(15)11-24-8-6-13(7-9-24)25-18-5-4-12(21)10-17(18)22-23-25/h1-5,10,13H,6-9,11H2
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCN(Cc4ccccc4)CC3
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.
- 848082#42833
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.515
- 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 · 14726649