Molecule card · MolClass #52132
4254942
4254942: 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
- 4254942Mitochondrial Fusion · compound_name
- MolClass ID
- 52132
- InChIKey
- MLUZBBAFALEMND-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(ns1)SCc2ccc(F)cc2)c3ccco3
- Standard InChI
- InChI=1S/C14H10FN3O2S2/c15-10-5-3-9(4-6-10)8-21-14-17-13(22-18-14)16-12(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,17,18,19)
- Stored Murcko scaffold
- n1sc(nc1SCc2ccccc2)N[CH]c3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 4254942