Molecule card · MolClass #49628

24788457

24788457: 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: 24788457Mitochondrial Fusion · compound_name
MolClass ID: 49628
InChIKey: YOYUMQYGKMEWJR-JBASAIQMSA-N
Canonical SMILES: CCN5CCN(CCNC(=O)c1ccc(cc1)C=C4C(=O)N(Cc2ccccc2(C))c3ccccc3S4)CC5
Standard InChI: InChI=1S/C32H36N4O2S/c1-3-34-18-20-35(21-19-34)17-16-33-31(37)26-14-12-25(13-15-26)22-30-32(38)36(23-27-9-5-4-8-24(27)2)28-10-6-7-11-29(28)39-30/h4-15,22H,3,16-21,23H2,1-2H3,(H,33,37)/b30-22+
Stored Murcko scaffold: S1C(=Cc2ccc(cc2)[CH]NCCN3CCNCC3)[CH]N(c4ccccc14)Cc5ccccc5

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.

24823835#49116
24789993#49623
24788456#49629

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 81.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.006; 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 · 24788457