Molecule card · MolClass #52143
4249986
4249986: 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
- 4249986Mitochondrial Fusion · compound_name
- MolClass ID
- 52143
- InChIKey
- HXXXDNQZUDUTGY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)c2cc(no2)C(=O)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C21H20N2O4/c1-25-16-7-8-19(26-2)17(11-16)20-12-18(22-27-20)21(24)23-10-9-14-5-3-4-6-15(14)13-23/h3-8,11-12H,9-10,13H2,1-2H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2Cc3ccccc3CC2)-c4ccccc4
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.
- 5308328#9952
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
- 64.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.548
- 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 · 4249986