Molecule card · MolClass #40074
4252049
4252049: 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
- 4252049Mitochondrial Fusion · compound_name
- MolClass ID
- 40074
- InChIKey
- GCMJWSXAGLMMGK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2(N=C1N(CCS1)C2(=O))C(F)(F)F)c3ccco3
- Standard InChI
- InChI=1S/C11H8F3N3O3S/c12-11(13,14)10(15-7(18)6-2-1-4-20-6)8(19)17-3-5-21-9(17)16-10/h1-2,4H,3,5H2,(H,15,18)
- Stored Murcko scaffold
- N1=C2SCCN2[CH]C1N[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
- 5
- 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
- 100.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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 · 4252049