Molecule card · MolClass #39657

17509876

17509876: 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: 17509876Mitochondrial Fusion · compound_name
MolClass ID: 39657
InChIKey: SACPACQSXOMRGR-CUVVSLBBSA-N
Canonical SMILES: CC3=CC4=NC(=O)C(=Cc2cccn2(CCOc1ccc(C)c(C)c1))C(=N)N4(O3)
Standard InChI: InChI=1S/C22H22N4O3/c1-14-6-7-18(11-15(14)2)28-10-9-25-8-4-5-17(25)13-19-21(23)26-20(24-22(19)27)12-16(3)29-26/h4-8,11-13,23H,9-10H2,1-3H3/b19-13-,23-21?
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
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: 390.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.918; 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 · 17509876