Molecule card · MolClass #49205
24816801
24816801: 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
- 24816801Mitochondrial Fusion · compound_name
- MolClass ID
- 49205
- InChIKey
- SQDOIOFHYQZUBB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c4csc(NC(=O)C2COc3ccccc3(O2))n4
- Standard InChI
- InChI=1S/C20H18N2O5S/c1-24-14-8-7-12(9-17(14)25-2)13-11-28-20(21-13)22-19(23)18-10-26-15-5-3-4-6-16(15)27-18/h3-9,11,18H,10H2,1-2H3,(H,21,22,23)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C3Oc4ccccc4OC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.881
- 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 · 24816801