Structure of molecule 9893

Molecule card · MolClass #9893

5351632

5351632: 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
5351632HSP90 PPI Inhibition · compound_name
MolClass ID
9893
InChIKey
FZYCQMJEATXFLC-ZPHPHTNESA-N
Canonical SMILES
Cc1ccc(cc1)NN=C3C(=O)C=Cc2cc(ccc23)S(O)(=O)=O
Standard InChI
InChI=1S/C17H14N2O4S/c1-11-2-5-13(6-3-11)18-19-17-15-8-7-14(24(21,22)23)10-12(15)4-9-16(17)20/h2-10,18H,1H3,(H,21,22,23)/b19-17-
Stored Murcko scaffold
N(Nc1ccccc1)=C2[CH]C=Cc3ccccc23

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
104.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.094
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 · 5351632