Molecule card · MolClass #38197
4244656
4244656: 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
- 4244656Mitochondrial Fusion · compound_name
- MolClass ID
- 38197
- InChIKey
- NZVJFTYTUSTQRV-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nncc4c1ccccc1n(Cc2ccc(F)cc2)c34
- Standard InChI
- InChI=1S/C17H12FN3O/c18-12-7-5-11(6-8-12)10-21-15-4-2-1-3-13(15)14-9-19-20-17(22)16(14)21/h1-9H,10H2,(H,20,22)
- Stored Murcko scaffold
- n1ncc2c(c1)c3ccccc3n2Cc4ccccc4
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.
- 4249054#30531
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.946
- 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 · 4244656