Molecule card · MolClass #45137
856094
856094: 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
- 856094Mitochondrial Fusion · compound_name
- MolClass ID
- 45137
- InChIKey
- ZZMICILTEVANSS-IIYOLHEUSA-N
- Canonical SMILES
- COC(=O)C3C1CCC(CC1)(C(=O)Nc2ccccc2)C3(C(=O)OC)
- Standard InChI
- InChI=1S/C19H23NO5/c1-24-16(21)14-12-8-10-19(11-9-12,15(14)17(22)25-2)18(23)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t12?,14-,15+,19?/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C23CCC(CC2)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.882
- 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 · 856094