Molecule card · MolClass #40132

24785059

24785059: 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: 24785059Mitochondrial Fusion · compound_name
MolClass ID: 40132
InChIKey: DCJXDQFEKZGDHZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(C)CCn2cccn2)Cc3ccc(cc3)Cl
Standard InChI: InChI=1S/C22H30ClN3O2/c1-3-28-21(27)22(17-19-5-7-20(23)8-6-19)10-15-25(16-11-22)18(2)9-14-26-13-4-12-24-26/h4-8,12-13,18H,3,9-11,14-17H2,1-2H3
Stored Murcko scaffold: n1cccn1CCCN2CCC(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.

24781528#39845
24781710#48279

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.946 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.196; 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 · 24785059