Molecule card · MolClass #44030
24809963
24809963: 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
- 24809963Mitochondrial Fusion · compound_name
- MolClass ID
- 44030
- InChIKey
- XNEXLEGCYIIAHF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N(C(C)=O)C(C)=O)N(c1ccccc1)C(=S)S2
- Standard InChI
- InChI=1S/C16H16N2O4S2/c1-4-22-15(21)13-14(17(10(2)19)11(3)20)18(16(23)24-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
- Stored Murcko scaffold
- S1C=CN([CH]1)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.281
- 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 · 24809963