Molecule card · MolClass #51334
16952782
16952782: 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
- 16952782Mitochondrial Fusion · compound_name
- MolClass ID
- 51334
- InChIKey
- AWEVAFGPTHYXOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c2ccccc2(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl))NC3CCCCCC3
- Standard InChI
- InChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27)
- Stored Murcko scaffold
- O([CH]c1ccccc1[CH]c2ccccc2)C[CH]NC3CCCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.892 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.595
- 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 · 16952782