Molecule card · MolClass #49992

22409834

22409834: 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: 22409834Mitochondrial Fusion · compound_name
MolClass ID: 49992
InChIKey: DOKHXGNHNRPWDA-UHFFFAOYSA-N
Canonical SMILES: c1ccc2CN(CCc2(c1))c5ncnc3c5(c(cs3)c4ccc(cc4)Cl)
Standard InChI: InChI=1S/C21H16ClN3S/c22-17-7-5-15(6-8-17)18-12-26-21-19(18)20(23-13-24-21)25-10-9-14-3-1-2-4-16(14)11-25/h1-8,12-13H,9-11H2
Stored Murcko scaffold: n1cnc(c2c1scc2-c3ccccc3)N4Cc5ccccc5CC4

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.

22406366#50121
22402981#50237
22401021#50270

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.892 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.686; 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 · 22409834