Molecule card · MolClass #43729
4255679
4255679: 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
- 4255679Mitochondrial Fusion · compound_name
- MolClass ID
- 43729
- InChIKey
- VSDCIULKKGWKEH-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nnnc2(NCc1c(F)cccc1Cl)
- Standard InChI
- InChI=1S/C9H9ClFN5/c1-16-9(13-14-15-16)12-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1n[nH]c(n1)NCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.653 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.841
- 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 · 4255679