Molecule card · MolClass #43576
857748
857748: 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
- 857748Mitochondrial Fusion · compound_name
- MolClass ID
- 43576
- InChIKey
- XJDRMJXBYCVHJX-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(O)N(c1ccccc1(F))C(N2)=S
- Standard InChI
- InChI=1S/C10H7FN2O2S/c11-6-3-1-2-4-7(6)13-9(15)5-8(14)12-10(13)16/h1-5,15H,(H,12,14,16)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]N[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.134
- 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 · 857748