Molecule card · MolClass #36466

24799428

24799428: 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: 24799428Mitochondrial Fusion · compound_name
MolClass ID: 36466
InChIKey: YENMJTKTOUELBQ-PTLVVNQVSA-N
Canonical SMILES: COc5ccccc5(CN3CC2CC(c1ccccc1(C))N4CCCC24(C3(=O)))
Standard InChI: InChI=1S/C24H28N2O2/c1-17-8-3-5-10-20(17)21-14-19-16-25(15-18-9-4-6-11-22(18)28-2)23(27)24(19)12-7-13-26(21)24/h3-6,8-11,19,21H,7,12-16H2,1-2H3/t19-,21-,24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C34N(CCC3)C(c5ccccc5)CC4C2

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.

24782564#36847
24798825#36885
24800095#37428
24782322#37710
24799880#37758

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.718; 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 · 24799428