Molecule card · MolClass #41513
17407441
17407441: 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
- 17407441Mitochondrial Fusion · compound_name
- MolClass ID
- 41513
- InChIKey
- WUCGNNBHOJATDT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c2onc(CSc1ccccc1(CC))c2(C(=O)O)
- Standard InChI
- InChI=1S/C17H18N2O4S/c1-3-9-18-16(20)15-14(17(21)22)12(19-23-15)10-24-13-8-6-5-7-11(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H,21,22)
- Stored Murcko scaffold
- n1occc1CSc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.142
- 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 · 17407441