Molecule card · MolClass #27713

24822160

24822160: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24822160Antifungal Pump Inhibitors · compound_name
24822160Mitochondrial Fusion · compound_name
MolClass ID: 27713
InChIKey: MAQKKEVMGHXRLE-GIDUJCDVSA-N
Canonical SMILES: COc2cc(O)sc2(C=Nc1ccc(cc1Cl)Cl)
Standard InChI: InChI=1S/C12H9Cl2NO2S/c1-17-10-5-12(16)18-11(10)6-15-9-3-2-7(13)4-8(9)14/h2-6,16H,1H3/b15-6+
Stored Murcko scaffold: N(=Cc1sccc1)c2ccccc2

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.

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: 70.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.178 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.508; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24822160
Mitochondrial Fusion
Dataset #19 · 24822160