Molecule card · MolClass #10556

1244132

1244132: 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: 1244132HSP90 PPI Inhibition · compound_name
MolClass ID: 10556
InChIKey: YQTMWTXOXSAWJH-UHFFFAOYSA-N
Canonical SMILES: CCc2cc(C(=O)OC)c(NC(=O)c1cc(cs1)Br)s2
Standard InChI: InChI=1S/C13H12BrNO3S2/c1-3-8-5-9(13(17)18-2)12(20-8)15-11(16)10-4-7(14)6-19-10/h4-6H,3H2,1-2H3,(H,15,16)
Stored Murcko scaffold: s1cccc1[CH]Nc2sccc2

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.

868688#10653
868671#10654
2068408#17362

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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.

HSP90 PPI Inhibition
Dataset #9 · 1244132