Molecule card · MolClass #50179
22404601
22404601: 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
- 22404601Mitochondrial Fusion · compound_name
- MolClass ID
- 50179
- InChIKey
- WLURKZASRPSMBH-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccc(O)cc1)C(Nc2ccc(cc2)SC(F)F)=S
- Standard InChI
- InChI=1S/C15H14F2N2OS2/c1-19(11-4-6-12(20)7-5-11)15(21)18-10-2-8-13(9-3-10)22-14(16)17/h2-9,14,20H,1H3,(H,18,21)
- Stored Murcko scaffold
- [N]([CH]Nc1ccccc1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.642
- 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 · 22404601