Molecule card · MolClass #38415
17514327
17514327: 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
- 17514327Mitochondrial Fusion · compound_name
- MolClass ID
- 38415
- InChIKey
- XZOQJDFLUBIKCE-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c2cccs2
- Standard InChI
- InChI=1S/C13H19N3O6S2/c17-6-4-14-12(18)13(19)15-9-10-16(5-2-7-22-10)24(20,21)11-3-1-8-23-11/h1,3,8,10,17H,2,4-7,9H2,(H,14,18)(H,15,19)
- Stored Murcko scaffold
- O1CN(Sc2sccc2)CCC1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.723
- 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 · 17514327