Molecule card · MolClass #40729

24789025

24789025: 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: 24789025Mitochondrial Fusion · compound_name
MolClass ID: 40729
InChIKey: YIOOSVKFCXHRLV-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)C24(CCC(C)(c1nc3cc(C)c(C)cc3(nc12))C4(C)(C))
Standard InChI: InChI=1S/C21H27N3O/c1-7-22-18(25)21-9-8-20(6,19(21,4)5)16-17(21)24-15-11-13(3)12(2)10-14(15)23-16/h10-11H,7-9H2,1-6H3,(H,22,25)
Stored Murcko scaffold: n1c2ccccc2nc3c1C4CCC3C4

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.

26663243#28249
24821486#33360
863167#33723
24809548#37071
24793625#41270
14736143#42906
14743362#42931

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.627; 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 · 24789025