Molecule card · MolClass #46634

17412786

17412786: 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: 17412786Mitochondrial Fusion · compound_name
MolClass ID: 46634
InChIKey: XZESUBFBZKJUNK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)N4C(=O)C5C3CC(=O)C(c2ccccc23)C5(C4(=O))
Standard InChI: InChI=1S/C22H18N2O4/c1-11(25)23-12-6-8-13(9-7-12)24-21(27)19-16-10-17(26)18(20(19)22(24)28)15-5-3-2-4-14(15)16/h2-9,16,18-20H,10H2,1H3,(H,23,25)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C4[CH]CC(c5ccccc54)C3[CH]2

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.

24808095#41674
24807676#41753
17414282#42963
17504116#43701

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.363; 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 · 17412786