Structure of molecule 9892

Molecule card · MolClass #9892

5351781

5351781: 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
5351781HSP90 PPI Inhibition · compound_name
MolClass ID
9892
InChIKey
SAKSLMNMOUOVEO-QOCHGBHMSA-N
Canonical SMILES
Oc3cc(cc4C=C(C(=NNc2cccc1ccccc12)C(=O)c34)S(O)(=O)=O)S(O)(=O)=O
Standard InChI
InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,21,23H,(H,25,26,27)(H,28,29,30)/b22-19-
Stored Murcko scaffold
N(Nc1cccc2ccccc21)=C3C=Cc4ccccc4[CH]3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
187.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.066
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 · 5351781