Molecule card · MolClass #39075
842139
842139: 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
- 842139Mitochondrial Fusion · compound_name
- MolClass ID
- 39075
- InChIKey
- YXJKPNWMVRQFAN-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]1ccc(cc1)C2CC2
- Standard InChI
- InChI=1S/C8H9NO/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
- Stored Murcko scaffold
- c1cc(cc[nH+]1)C2CC2
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
- 0
- 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
- 26.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 135.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 842139