Molecule card · MolClass #51085
17409542
17409542: 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
- 17409542Mitochondrial Fusion · compound_name
- MolClass ID
- 51085
- InChIKey
- HWJZSGSIIHVGIY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OCC(=Cc2(c1))C(=O)NCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H16ClNO3/c1-22-16-6-7-17-13(9-16)8-14(11-23-17)18(21)20-10-12-2-4-15(19)5-3-12/h2-9H,10-11H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O1c2ccccc2C=C([CH]NCc3ccccc3)C1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.778 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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 · 17409542