Molecule card · MolClass #45959

17411206

17411206: 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: 17411206Mitochondrial Fusion · compound_name
MolClass ID: 45959
InChIKey: BSQIADCBLJDKBB-XYOKQWHBSA-N
Canonical SMILES: Cc1ccc(cc1)N2CS(=O)(=O)C(=CN(C)C)C2(=O)
Standard InChI: InChI=1S/C13H16N2O3S/c1-10-4-6-11(7-5-10)15-9-19(17,18)12(13(15)16)8-14(2)3/h4-8H,9H2,1-3H3/b12-8+
Stored Murcko scaffold: S1[CH][CH]N(c2ccccc2)C1

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.

ZINC01391028#23467
17402910#46085
17402940#47765
24824334#47835

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.268; 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 · 17411206