Molecule card · MolClass #48279

24781710

24781710: 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: 24781710Mitochondrial Fusion · compound_name
MolClass ID: 48279
InChIKey: IKKYGXVYHAUHTN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2(CCN(CCCn1cccn1)CC2)Cc3ccc(cc3)Cl
Standard InChI: InChI=1S/C21H28ClN3O2/c1-2-27-20(26)21(17-18-5-7-19(22)8-6-18)9-15-24(16-10-21)12-4-14-25-13-3-11-23-25/h3,5-8,11,13H,2,4,9-10,12,14-17H2,1H3
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
24785059#40132

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: 389.92 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.736; 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 · 24781710