Molecule card · MolClass #43688
22404007
22404007: 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
- 22404007Mitochondrial Fusion · compound_name
- MolClass ID
- 43688
- InChIKey
- LPHPXWBYHXXWEX-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C(C(=O)C1)=C2SCCCS2)
- Standard InChI
- InChI=1S/C12H16O2S2/c1-12(2)6-8(13)10(9(14)7-12)11-15-4-3-5-16-11/h3-7H2,1-2H3
- Stored Murcko scaffold
- S1C(SCCC1)=C2[CH]CCC[CH]2
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.
- 22413400#34833
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 22404007