Molecule card · MolClass #46539
17433924
17433924: 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
- 17433924Mitochondrial Fusion · compound_name
- MolClass ID
- 46539
- InChIKey
- JYECHXPYSUZVDO-UHFFFAOYSA-N
- Canonical SMILES
- C=C1N(C(=O)OC1(C)(C))c2ccccc2
- Standard InChI
- InChI=1S/C12H13NO2/c1-9-12(2,3)15-11(14)13(9)10-7-5-4-6-8-10/h4-8H,1H2,2-3H3
- Stored Murcko scaffold
- O1[CH]N([CH]C1)c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.376
- 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 · 17433924