Molecule card · MolClass #51040
17412594
17412594: 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
- 17412594Mitochondrial Fusion · compound_name
- MolClass ID
- 51040
- InChIKey
- MMDYBUVBWUJZLT-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)c2csc(n2)c3ccccc3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C21H15FN2O2S2/c22-17-8-12-19(13-9-17)28(25,26)24-18-10-6-15(7-11-18)20-14-27-21(23-20)16-4-2-1-3-5-16/h1-14,24H
- Stored Murcko scaffold
- n1c(scc1-c2ccc(cc2)NSc3ccccc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.285
- 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 · 17412594