Molecule card · MolClass #50182

22404305

22404305: 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: 22404305Mitochondrial Fusion · compound_name
MolClass ID: 50182
InChIKey: KOBSMOHGGZVOGI-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN(C)c3nc(nc2ccccc23)c4cccs4
Standard InChI: InChI=1S/C21H19N3OS/c1-24(14-15-7-5-8-16(13-15)25-2)21-17-9-3-4-10-18(17)22-20(23-21)19-11-6-12-26-19/h3-13H,14H2,1-2H3
Stored Murcko scaffold: n1c(nc(NCc2ccccc2)c3ccccc13)-c4sccc4

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.

22409679#49991
22409169#50040

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.737; 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 · 22404305