Molecule card · MolClass #42177

22404836

22404836: 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: 22404836Mitochondrial Fusion · compound_name
MolClass ID: 42177
InChIKey: WFPSOLYANZNWNI-LVWGJNHUSA-N
Canonical SMILES: C=CCN4C(=CSC4(=C(C#N)c3nnc(N1CCOCC1)n3(c2ccccc2)))c5ccccc5
Standard InChI: InChI=1S/C26H24N6OS/c1-2-13-31-23(20-9-5-3-6-10-20)19-34-25(31)22(18-27)24-28-29-26(30-14-16-33-17-15-30)32(24)21-11-7-4-8-12-21/h2-12,19H,1,13-17H2/b25-22-
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.

22403496#43219
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.198; 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 · 22404836