Molecule card · MolClass #47458
14735260
14735260: 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
- 14735260Mitochondrial Fusion · compound_name
- MolClass ID
- 47458
- InChIKey
- RSAMJSDEOFTKKL-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c2cnc1ccc(cc1c2(O))S(=O)(=O)N3CCC4(CC3)(OCCO4))OC
- Standard InChI
- InChI=1S/C21H27N3O8S/c1-29-18(30-2)13-23-20(26)16-12-22-17-4-3-14(11-15(17)19(16)25)33(27,28)24-7-5-21(6-8-24)31-9-10-32-21/h3-4,11-12,18H,5-10,13H2,1-2H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- n1cccc2cc(SN3CCC4(OCCO4)CC3)ccc12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.948
- 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 · 14735260