Molecule card · MolClass #44179

24819956

24819956: 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: 24819956Mitochondrial Fusion · compound_name
MolClass ID: 44179
InChIKey: WJSQSRISHYNYBE-UHFFFAOYSA-N
Canonical SMILES: CCn3c(COC=1C=CC(=O)N(N=1)c2ccccc2)nnc3SC
Standard InChI: InChI=1S/C16H17N5O2S/c1-3-20-13(17-18-16(20)24-2)11-23-14-9-10-15(22)21(19-14)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
Stored Murcko scaffold: n1nc([nH]c1)COC2=NN([CH]C=C2)c3ccccc3

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.

24821603#33697
24819783#46899

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: 97.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.23; 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 · 24819956