Molecule card · MolClass #45153

22412889

22412889: 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: 22412889Mitochondrial Fusion · compound_name
MolClass ID: 45153
InChIKey: QWCQBDVIOBSXCW-CIAFOILYSA-N
Canonical SMILES: CN(C)C=Nc3c1c(ccnc1sc3(C(=O)c2ccccc2))N(C)C
Standard InChI: InChI=1S/C19H20N4OS/c1-22(2)12-21-16-15-14(23(3)4)10-11-20-19(15)25-18(16)17(24)13-8-6-5-7-9-13/h5-12H,1-4H3/b21-12+
Stored Murcko scaffold: n1cccc2cc(sc12)[CH]c3ccccc3

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.

Cc1cc(C)c2c(N)c(sc2n1)C(=O)c1ccc(O)cc1#152810

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; 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 · 22412889