Molecule card · MolClass #47077

17407725

17407725: 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: 17407725Mitochondrial Fusion · compound_name
MolClass ID: 47077
InChIKey: AFNRNLJHETZADJ-UYRXBGFRSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C=C2c3ccccc3(CC(C)(C)N2(C))
Standard InChI: InChI=1S/C21H23NO2/c1-21(2)14-16-7-5-6-8-18(16)19(22(21)3)13-20(23)15-9-11-17(24-4)12-10-15/h5-13H,14H2,1-4H3/b19-13-
Stored Murcko scaffold: c1ccc(cc1)[CH]C=C2NCCc3ccccc23

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.

17407769#42757
17408115#42792
17507448#45397
17431450#46836

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.14; 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 · 17407725