Molecule card · MolClass #43591
17402632
17402632: 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
- 17402632Mitochondrial Fusion · compound_name
- MolClass ID
- 43591
- InChIKey
- RZSPECGWCQSHTJ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c1cccn1c2ccsc2(C(=O)OC)
- Standard InChI
- InChI=1S/C14H14N2O3S/c1-3-7-15-13(17)11-5-4-8-16(11)10-6-9-20-12(10)14(18)19-2/h3-6,8-9H,1,7H2,2H3,(H,15,17)
- Stored Murcko scaffold
- s1ccc(c1)-n2cccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.045
- 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 · 17402632