Molecule card · MolClass #43219

22403496

22403496: 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: 22403496Mitochondrial Fusion · compound_name
MolClass ID: 43219
InChIKey: LMPJHCKNAFPGOT-ATJXCDBQSA-N
Canonical SMILES: CN4C(=CSC4(=C(C#N)c3nnc(N1CCOCC1)n3(c2ccccc2)))c5ccc(F)cc5
Standard InChI: InChI=1S/C24H21FN6OS/c1-29-21(17-7-9-18(25)10-8-17)16-33-23(29)20(15-26)22-27-28-24(30-11-13-32-14-12-30)31(22)19-5-3-2-4-6-19/h2-10,16H,11-14H2,1H3/b23-20-
Stored Murcko scaffold: n1nc(n(c1C=C2SC=C(N2)c3ccccc3)-c4ccccc4)N5CCOCC5

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.

22404836#42177
22403517#43248
17516124#43610

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 95.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.744; 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 · 22403496