Molecule card · MolClass #43946
4245015
4245015: 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
- 4245015Mitochondrial Fusion · compound_name
- MolClass ID
- 43946
- InChIKey
- SUHFSBJVCXXKQE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)c2nc(C)sc2(C(=O)O)
- Standard InChI
- InChI=1S/C13H18N2O4S/c1-3-19-13(18)15-6-4-9(5-7-15)10-11(12(16)17)20-8(2)14-10/h9H,3-7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1cscc1C2CC[N]CC2
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.
- 4246181#47510
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.685
- 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 · 4245015