Molecule card · MolClass #43304
22403664
22403664: 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
- 22403664Mitochondrial Fusion · compound_name
- MolClass ID
- 43304
- InChIKey
- ODIKXSOGGOLZNM-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCN2C(=O)CC(NNC(=O)c1ccccc1Br)C2(=O))cc3(OC)
- Standard InChI
- InChI=1S/C21H22BrN3O5/c1-29-17-8-7-13(11-18(17)30-2)9-10-25-19(26)12-16(21(25)28)23-24-20(27)14-5-3-4-6-15(14)22/h3-8,11,16,23H,9-10,12H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC2[CH]N([CH]C2)CCc3ccccc3
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.
- 22403615#43436
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.796
- 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 · 22403664