Structure of molecule 9790

Molecule card · MolClass #9790

11980902

11980902: 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
11980902HSP90 PPI Inhibition · compound_name
MolClass ID
9790
InChIKey
WLJNZVDCPSBLRP-UHFFFAOYSA-L
Canonical SMILES
O=C([O-])c4cc1ccccc1c(Cc3c(O)c(cc2ccccc23)C(=O)[O-])c4(O)
Standard InChI
InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2
Stored Murcko scaffold
c1ccc2c(c1)cccc2Cc3cccc4ccccc43

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
120.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.765
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 11980902