Molecule card · MolClass #50090
22406378
22406378: 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
- 22406378Mitochondrial Fusion · compound_name
- MolClass ID
- 50090
- InChIKey
- ZGBYJWWAELEUQH-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C(=O)OCC(=O)Nc2ccc(cc2C(=O)c3ccccc3)Cl
- Standard InChI
- InChI=1S/C22H16ClNO5/c23-16-8-11-19(18(12-16)21(27)14-4-2-1-3-5-14)24-20(26)13-29-22(28)15-6-9-17(25)10-7-15/h1-12,25H,13H2,(H,24,26)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]Nc2ccccc2[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.895
- 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 · 22406378