Structure of molecule 11201

Molecule card · MolClass #11201

95170

95170: 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
95170HSP90 PPI Inhibition · compound_name
MolClass ID
11201
InChIKey
XYBSIYMGXVUVGY-UHFFFAOYSA-N
Canonical SMILES
c2cc(Oc1ccc(cc1Br)Br)c(cc2Br)Br
Standard InChI
InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H
Stored Murcko scaffold
O(c1ccccc1)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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
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
9.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
485.79 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.695
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 · 95170