Molecule card · MolClass #39031

24812382

24812382: 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: 24812382Mitochondrial Fusion · compound_name
MolClass ID: 39031
InChIKey: WZIBIITYIIVRJQ-RPAYCJQNSA-N
Canonical SMILES: CC3=CC4=NC(=O)C(=Cc2cccn2(CCOc1ccccc1(C)))C(=N)N4(O3)
Standard InChI: InChI=1S/C21H20N4O3/c1-14-6-3-4-8-18(14)27-11-10-24-9-5-7-16(24)13-17-20(22)25-19(23-21(17)26)12-15(2)28-25/h3-9,12-13,22H,10-11H2,1-2H3/b17-13-,22-20?
Stored Murcko scaffold: N=1[CH]C(=Cc2cccn2CCOc3ccccc3)[CH]N4OC=CC14

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.

17509875#25992
17509876#39657
24812383#39682
17509877#39683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 79.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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 · 24812382