Molecule card · MolClass #51003
17412186
17412186: 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
- 17412186Mitochondrial Fusion · compound_name
- MolClass ID
- 51003
- InChIKey
- MHYLXERWDUMEGF-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cnc(c(c1)Cl)N2CCC(CC2)=NOCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H16Cl2F3N3O/c19-14-3-1-12(2-4-14)11-27-25-15-5-7-26(8-6-15)17-16(20)9-13(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2
- Stored Murcko scaffold
- N(OCc1ccccc1)=C2CCN(c3ncccc3)CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.969
- 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 · 17412186