Molecule card · MolClass #11232

2982188

2982188: 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: 2982188HSP90 PPI Inhibition · compound_name
MolClass ID: 11232
InChIKey: GCPHCFPPIMCYCR-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1c2noc(n2)c3cccs3)Br
Standard InChI: InChI=1S/C14H11BrN2O2S/c1-2-18-11-6-5-9(15)8-10(11)13-16-14(19-17-13)12-4-3-7-20-12/h3-8H,2H2,1H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)-c3sccc3

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.

3-phenyl-5-(2-thienyl)-1,2,4-oxadiazole#2380
665971#10817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.302; 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 · 2982188