Molecule card · MolClass #41785

24800350

24800350: 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: 24800350Mitochondrial Fusion · compound_name
MolClass ID: 41785
InChIKey: WKMKKECVIGGMJO-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)CN3CCN(Cc2cnn(CC)c2(C))CC3(CCO)
Standard InChI: InChI=1S/C22H34N4O2/c1-4-26-18(3)20(14-23-26)16-24-11-12-25(21(17-24)10-13-27)15-19-6-8-22(9-7-19)28-5-2/h6-9,14,21,27H,4-5,10-13,15-17H2,1-3H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3ccccc3)CC2

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.

24799266#28339
24782193#37749
24800207#38558
24798449#41787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.339; 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 · 24800350