Molecule card · MolClass #36802

24818206

24818206: 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: 24818206Mitochondrial Fusion · compound_name
MolClass ID: 36802
InChIKey: XPUCXAUCNNBYIN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)C(=O)c1ccn(c1)c2c(C)csc2(C(=O)OC)
Standard InChI: InChI=1S/C17H20N2O4S/c1-5-18(6-2)16(21)14(20)12-7-8-19(9-12)13-11(3)10-24-15(13)17(22)23-4/h7-10H,5-6H2,1-4H3
Stored Murcko scaffold: s1ccc(c1)-n2cccc2

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.

1911507#15154
1910526#16473
17402563#26052
24818450#26284
17411074#26703
26726607#26746
24822374#39646
17402632#43591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.118; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24818206