Molecule card · MolClass #40823

24800225

24800225: 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: 24800225Mitochondrial Fusion · compound_name
MolClass ID: 40823
InChIKey: FZKRKULHVWENPZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CO)CNC(=O)CCc1nnc(o1)C2(CCC2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C20H26ClN3O3/c1-19(2,13-25)12-22-16(26)8-9-17-23-24-18(27-17)20(10-3-11-20)14-4-6-15(21)7-5-14/h4-7,25H,3,8-13H2,1-2H3,(H,22,26)
Stored Murcko scaffold: n1nc(oc1)C2(c3ccccc3)CCC2

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.

24797724#41679
24799391#43716

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.892 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.216; 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 · 24800225