Molecule card · MolClass #46418

24826557

24826557: 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: 24826557Mitochondrial Fusion · compound_name
MolClass ID: 46418
InChIKey: YGDFHYIEVBDXQZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)CN3C(=O)c1c(ncn1(CC(C)C))N(Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C22H29N5O3/c1-15(2)10-23-18(28)13-27-21(29)19-20(24-14-25(19)11-16(3)4)26(22(27)30)12-17-8-6-5-7-9-17/h5-9,14-16H,10-13H2,1-4H3,(H,23,28)
Stored Murcko scaffold: [N]1[CH]c2[nH]cnc2N([CH]1)Cc3ccccc3

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.

49679976#33309
24830953#37763
17517460#40130
24836794#43395

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 87.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.885; 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 · 24826557