Molecule card · MolClass #44898

24800244

24800244: 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: 24800244Mitochondrial Fusion · compound_name
MolClass ID: 44898
InChIKey: UXYURSJKCZCBAP-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN4CCNC(=O)C4(CC(=O)NC2Cc3ccccc3(C2))
Standard InChI: InChI=1S/C23H27N3O3/c1-29-20-8-4-5-16(11-20)15-26-10-9-24-23(28)21(26)14-22(27)25-19-12-17-6-2-3-7-18(17)13-19/h2-8,11,19,21H,9-10,12-15H2,1H3,(H,24,28)(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)CN2CCN[CH]C2C[CH]NC3Cc4ccccc4C3

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.

24799557#43110
24800341#43183

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.834; 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 · 24800244