Molecule card · MolClass #48096
24806066
24806066: 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
- 24806066Mitochondrial Fusion · compound_name
- MolClass ID
- 48096
- InChIKey
- YXEMGJLWVXKTDH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1ccc(c(OCC(O)CNC(C)(C)C)c1sc2(NC(C)=O))Br
- Standard InChI
- InChI=1S/C20H27BrN2O5S/c1-6-27-19(26)15-13-7-8-14(21)16(17(13)29-18(15)23-11(2)24)28-10-12(25)9-22-20(3,4)5/h7-8,12,22,25H,6,9-10H2,1-5H3,(H,23,24)
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 24806066