Molecule card · MolClass #44429

24814633

24814633: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24814633Mitochondrial Fusion · compound_name
MolClass ID: 44429
InChIKey: UZDJAUSXPPRLAJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC=3CSC4C(NC(=O)c2ccc(COc1ccc(cc1)Cl)o2)C(=O)N4(C=3(C(=O)O))
Standard InChI: InChI=1S/C22H19ClN2O8S/c1-11(26)31-8-12-10-34-21-17(20(28)25(21)18(12)22(29)30)24-19(27)16-7-6-15(33-16)9-32-14-4-2-13(23)3-5-14/h2-7,17,21H,8-10H2,1H3,(H,24,27)(H,29,30)
Stored Murcko scaffold: o1c(ccc1COc2ccccc2)[CH]NC3[CH]N4C=CCSC43

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.915 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.88; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24814633