Molecule card · MolClass #50178

22404307

22404307: 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: 22404307Mitochondrial Fusion · compound_name
MolClass ID: 50178
InChIKey: YIQWXHJHNHBKHB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c2csc3nc(nc(c23)Cl)c4cccnc4
Standard InChI: InChI=1S/C19H14ClN3O2S/c1-24-14-6-5-11(8-15(14)25-2)13-10-26-19-16(13)17(20)22-18(23-19)12-4-3-7-21-9-12/h3-10H,1-2H3
Stored Murcko scaffold: n1cccc(c1)-c2ncc3c(n2)scc3-c4ccccc4

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.

22410303#33899
22402762#50215

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.853 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.501; 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 · 22404307