Molecule card · MolClass #42920
17504145
17504145: 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
- 17504145Mitochondrial Fusion · compound_name
- MolClass ID
- 42920
- InChIKey
- POCGIZKEUMLOBF-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc(nc3c1SC(N3(Cc2ccccc2))=S)c4ccccc4(F)
- Standard InChI
- InChI=1S/C18H12FN3OS2/c19-13-9-5-4-8-12(13)15-20-16-14(17(23)21-15)25-18(24)22(16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21,23)
- Stored Murcko scaffold
- n1cc2S[CH]N(c2nc1-c3ccccc3)Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.076
- 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 · 17504145