Molecule card · MolClass #44071
17387494
17387494: 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
- 17387494Mitochondrial Fusion · compound_name
- MolClass ID
- 44071
- InChIKey
- IBWGQKWZPBWBAO-ZRDIBKRKSA-N
- Canonical SMILES
- O=C1C(CCC1=C2SCCCS2)=Cc3ccc(F)cc3
- Standard InChI
- InChI=1S/C16H15FOS2/c17-13-5-2-11(3-6-13)10-12-4-7-14(15(12)18)16-19-8-1-9-20-16/h2-3,5-6,10H,1,4,7-9H2/b12-10+
- Stored Murcko scaffold
- S1C(SCCC1)=C2[CH]C(=Cc3ccccc3)CC2
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
- 1
- 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
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.61
- 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 · 17387494