Molecule card · MolClass #50062

22409083

22409083: 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: 22409083Mitochondrial Fusion · compound_name
MolClass ID: 50062
InChIKey: NREXRADTHGJTGU-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN3N=C(C(=O)Nc1ccc2nc(C)sc2(c1))c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C21H20N4O2S/c1-12(2)11-25-21(27)16-7-5-4-6-15(16)19(24-25)20(26)23-14-8-9-17-18(10-14)28-13(3)22-17/h4-10,12H,11H2,1-3H3,(H,23,26)
Stored Murcko scaffold: n1nc([CH]Nc2ccc3ncsc3c2)c4ccccc4c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.601; 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 · 22409083