Molecule card · MolClass #48071

22400532

22400532: 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: 22400532Mitochondrial Fusion · compound_name
MolClass ID: 48071
InChIKey: IAHJGXVBYQBHOK-UHFFFAOYSA-N
Canonical SMILES: N#CC4=C5N=C(N)c1ccccc1N5(C=2CCCC(=O)C=2C4(c3cccc(c3)Cl))
Standard InChI: InChI=1S/C23H17ClN4O/c24-14-6-3-5-13(11-14)20-16(12-25)23-27-22(26)15-7-1-2-8-17(15)28(23)18-9-4-10-19(29)21(18)20/h1-3,5-8,11,20H,4,9-10H2,(H2,26,27)
Stored Murcko scaffold: N1=Cc2ccccc2N3C1=CC(c4ccccc4)C=5[CH]CCCC53

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.

3118003#16252
22400530#33405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.359; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22400532