Molecule card · MolClass #50349

17515246

17515246: 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: 17515246Mitochondrial Fusion · compound_name
MolClass ID: 50349
InChIKey: AOPLPDRYCIKPJN-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)c3cc(c2ccccc2)c4cc(C)ccc4(n3)
Standard InChI: InChI=1S/C24H22N2O2S/c1-3-29(27,28)26-20-11-7-10-19(15-20)24-16-21(18-8-5-4-6-9-18)22-14-17(2)12-13-23(22)25-24/h4-16,26H,3H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2c(cc1-c3ccccc3)-c4ccccc4

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.

17515255#50350
17515256#50351

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.129; 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 · 17515246