Molecule card · MolClass #52190

4243356

4243356: 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: 4243356Mitochondrial Fusion · compound_name
MolClass ID: 52190
InChIKey: IYIGLQSFYOLXCS-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(c(O)c1Sc2ccc(cc2)Cl)C(C)(C)C
Standard InChI: InChI=1S/C14H17ClN2OS/c1-9-12(13(18)17(16-9)14(2,3)4)19-11-7-5-10(15)6-8-11/h5-8,18H,1-4H3
Stored Murcko scaffold: n1cc(Sc2ccccc2)c[nH]1

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.

3120706#17685
49671931#33473
24810758#49349

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 63.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.936; 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 · 4243356