Structure of molecule 11160

Molecule card · MolClass #11160

398788

398788: 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
398788HSP90 PPI Inhibition · compound_name
MolClass ID
11160
InChIKey
RZUHGAKUNBFQJS-UHFFFAOYSA-N
Canonical SMILES
COc2cc3cc1c4c(CCN1(C))cc(OC)c(OC)c4(c3(cc2(OC)))
Standard InChI
InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3
Stored Murcko scaffold
c1ccc2c(c1)cc3NCCc4cccc2c34

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
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
40.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.121
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 · 398788