Structure of molecule 9891

Molecule card · MolClass #9891

5351800

5351800: 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
5351800HSP90 PPI Inhibition · compound_name
MolClass ID
9891
InChIKey
CGIFGMCYOSVACH-OQKWZONESA-N
Canonical SMILES
O=C2C(C=Cc1c2(cccc1S(O)(=O)=O))=NNc3ccc(c4ccccc34)S(O)(=O)=O
Standard InChI
InChI=1S/C20H14N2O7S2/c23-20-15-6-3-7-18(30(24,25)26)14(15)8-9-17(20)22-21-16-10-11-19(31(27,28)29)13-5-2-1-4-12(13)16/h1-11,21H,(H,24,25,26)(H,27,28,29)/b22-17+
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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
166.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.517
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 · 5351800