Molecule card · MolClass #46610
22410701
22410701: 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
- 22410701Mitochondrial Fusion · compound_name
- MolClass ID
- 46610
- InChIKey
- FAIBIPUUIZOJSS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(OCC(=O)n1cc(cn1)C(=O)c2cc(cc(c2(O))Cl)Cl)
- Standard InChI
- InChI=1S/C19H14Cl2N2O5/c1-27-15-4-2-3-5-16(15)28-10-17(24)23-9-11(8-22-23)18(25)13-6-12(20)7-14(21)19(13)26/h2-9,26H,10H2,1H3
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cn1[CH]COc3ccccc3
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.144
- 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 · 22410701