Molecule card · MolClass #49968

22410885

22410885: 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: 22410885Mitochondrial Fusion · compound_name
MolClass ID: 49968
InChIKey: UTRKCNTUGGZRDV-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c3ccccc3(NS(=O)(=O)c2ccc(Cl)s2)
Standard InChI: InChI=1S/C19H17ClN2O5S2/c1-26-13-9-12(10-14(11-13)27-2)21-19(23)15-5-3-4-6-16(15)22-29(24,25)18-8-7-17(20)28-18/h3-11,22H,1-2H3,(H,21,23)
Stored Murcko scaffold: s1cccc1SNc2ccccc2[CH]Nc3ccccc3

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.

24791749#49599
22411513#49922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 130.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.254; 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 · 22410885