Molecule card · MolClass #38336
4264840
4264840: 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
- 4264840Mitochondrial Fusion · compound_name
- MolClass ID
- 38336
- InChIKey
- HQVDQPUQHSZDGV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N3CCSC3(=NC2(Nc1nccs1)C(F)(F)F)
- Standard InChI
- InChI=1S/C9H7F3N4OS2/c10-9(11,12)8(14-6-13-1-3-18-6)5(17)16-2-4-19-7(16)15-8/h1,3H,2,4H2,(H,13,14)
- Stored Murcko scaffold
- n1ccsc1NC2N=C3SCCN3[CH]2
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
- 5
- 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
- 111.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 4264840