Molecule card · MolClass #43110

24799557

24799557: 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: 24799557Mitochondrial Fusion · compound_name
MolClass ID: 43110
InChIKey: XSJCGFCLJIYHHY-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(CN3CCNC(=O)C3(CC(=O)NC1Cc2ccccc2(C1)))
Standard InChI: InChI=1S/C23H27N3O3/c1-29-21-9-5-4-8-18(21)15-26-11-10-24-23(28)20(26)14-22(27)25-19-12-16-6-2-3-7-17(16)13-19/h2-9,19-20H,10-15H2,1H3,(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.

24800341#43183
24800244#44898

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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24799557