Molecule card · MolClass #47966
4242513
4242513: 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
- 4242513Mitochondrial Fusion · compound_name
- MolClass ID
- 47966
- InChIKey
- WPEMODFATBTXFB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCCNC(=O)c2cc1CS(=O)(=O)Cc1s2
- Standard InChI
- InChI=1S/C13H19NO4S2/c1-9(2)18-5-3-4-14-13(15)11-6-10-7-20(16,17)8-12(10)19-11/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- s1ccc2c1CSC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.056
- 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 · 4242513