Molecule card · MolClass #46240
22411776
22411776: 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
- 22411776Mitochondrial Fusion · compound_name
- MolClass ID
- 46240
- InChIKey
- VMWPFAJHZPXAMW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C1C=C(C(=O)O1)Sc2ccccc2
- Standard InChI
- InChI=1S/C14H16O2S/c1-14(2,3)12-9-11(13(15)16-12)17-10-7-5-4-6-8-10/h4-9,12H,1-3H3
- Stored Murcko scaffold
- O1[CH]C(Sc2ccccc2)=CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.034
- 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 · 22411776