Molecule card · MolClass #50111
22406922
22406922: 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
- 22406922Mitochondrial Fusion · compound_name
- MolClass ID
- 50111
- InChIKey
- CMHKQYVVVDLRMI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)C1(CCCC1)c2ccc(cc2)Cl)Nc3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C20H17Cl2F3N2O3/c21-14-5-3-12(4-6-14)19(7-1-2-8-19)18(29)30-11-16(28)27-17-15(22)9-13(10-26-17)20(23,24)25/h3-6,9-10H,1-2,7-8,11H2,(H,26,27,28)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]C2(c3ccccc3)CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.875
- 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 · 22406922