Molecule card · MolClass #46374
14745794
14745794: 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
- 14745794Mitochondrial Fusion · compound_name
- MolClass ID
- 46374
- InChIKey
- YWMRSPAWUWXKJU-UHFFFAOYSA-N
- Canonical SMILES
- CC4=NN3C(=O)C=C(COC(=O)c1ccc(cc1)S(=O)(=O)N2CCCCC2)N=C3S4
- Standard InChI
- InChI=1S/C19H20N4O5S2/c1-13-21-23-17(24)11-15(20-19(23)29-13)12-28-18(25)14-5-7-16(8-6-14)30(26,27)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10,12H2,1H3
- Stored Murcko scaffold
- N1=CSC2=NC(=C[CH]N12)CO[CH]c3ccc(SN4CCCCC4)cc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.837
- 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 · 14745794