Molecule card · MolClass #39682

24812383

24812383: 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: 24812383Mitochondrial Fusion · compound_name
MolClass ID: 39682
InChIKey: VURACSLXVPCCIZ-OUCYFQBSSA-N
Canonical SMILES: COc1cccc(c1)OCCn4cccc4(C=C2C(=O)N=C3C=C(C)ON3(C2(=N)))
Standard InChI: InChI=1S/C21H20N4O4/c1-14-11-19-23-21(26)18(20(22)25(19)29-14)12-15-5-4-8-24(15)9-10-28-17-7-3-6-16(13-17)27-2/h3-8,11-13,22H,9-10H2,1-2H3/b18-12-,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
24812382#39031
17509876#39657
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.959; 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 · 24812383