Molecule card · MolClass #43472
4244102
4244102: 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
- 4244102Mitochondrial Fusion · compound_name
- MolClass ID
- 43472
- InChIKey
- YGIIQGAKTHBVPY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4nnn(Cc1ccc(cc1)Cl)c4(N=CN3(Cc2ccc(F)cc2))
- Standard InChI
- InChI=1S/C18H13ClFN5O/c19-14-5-1-13(2-6-14)10-25-17-16(22-23-25)18(26)24(11-21-17)9-12-3-7-15(20)8-4-12/h1-8,11H,9-10H2
- Stored Murcko scaffold
- n1nn(c2N=CN([CH]c12)Cc3ccccc3)Cc4ccccc4
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
- 5
- 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
- 63.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.507
- 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 · 4244102