Molecule card · MolClass #52141
4250426
4250426: 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
- 4250426Mitochondrial Fusion · compound_name
- MolClass ID
- 52141
- InChIKey
- FFYWTGVQTAIHMC-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3C(=O)N(CC(C)C)C=C(C(=O)NCc1ccc(C)o1)c3(cc2(OC))
- Standard InChI
- InChI=1S/C22H26N2O5/c1-13(2)11-24-12-18(21(25)23-10-15-7-6-14(3)29-15)16-8-19(27-4)20(28-5)9-17(16)22(24)26/h6-9,12-13H,10-11H2,1-5H3,(H,23,25)
- Stored Murcko scaffold
- n1cc2ccccc2c(c1)[CH]NCc3occc3
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
- 4
- 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
- 81.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.303
- 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 · 4250426