Molecule card · MolClass #39506
22404437
22404437: 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
- 22404437Mitochondrial Fusion · compound_name
- MolClass ID
- 39506
- InChIKey
- MVRJMXGHRGBKHA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2(N=C1N(CCS1)C2(=O))C(F)(F)F)c3cccnc3
- Standard InChI
- InChI=1S/C12H9F3N4O2S/c13-12(14,15)11(9(21)19-4-5-22-10(19)18-11)17-8(20)7-2-1-3-16-6-7/h1-3,6H,4-5H2,(H,17,20)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NC2N=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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.545
- 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 · 22404437