Molecule card · MolClass #47792
848688
848688: 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
- 848688Mitochondrial Fusion · compound_name
- MolClass ID
- 47792
- InChIKey
- JLVKOYSKAUUDHY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn3cc(C(=O)C1CC1)c2ccccc23
- Standard InChI
- InChI=1S/C16H17NO3/c1-2-20-15(18)10-17-9-13(16(19)11-7-8-11)12-5-3-4-6-14(12)17/h3-6,9,11H,2,7-8,10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c[nH]c2c1)[CH]C3CC3
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.
- 4257415#48251
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.606
- 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 · 848688