Molecule card · MolClass #43360
4258686
4258686: 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
- 4258686Mitochondrial Fusion · compound_name
- MolClass ID
- 43360
- InChIKey
- NNJOYBCTRDLMFY-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1C(=O)N=C(N(C=1(O))c2ccccc2(F))SCC(N)=O
- Standard InChI
- InChI=1S/C14H14FN3O3S/c1-2-8-12(20)17-14(22-7-11(16)19)18(13(8)21)10-6-4-3-5-9(10)15/h3-6,21H,2,7H2,1H3,(H2,16,19)
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.238
- 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 · 4258686