Structure of molecule 9875

Molecule card · MolClass #9875

5389350

5389350: 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
5389350HSP90 PPI Inhibition · compound_name
MolClass ID
9875
InChIKey
FTLAPWGSXZKGEK-ZZEZOPTASA-N
Canonical SMILES
OC(c1ccc(cc1)Cl)=C4C(=O)C(=O)N(CCN2CCOCC2)C4(c3ccccn3)
Standard InChI
InChI=1S/C22H22ClN3O4/c23-16-6-4-15(5-7-16)20(27)18-19(17-3-1-2-8-24-17)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/b20-18-
Stored Murcko scaffold
n1ccccc1C2C([CH][CH]N2CCN3CCOCC3)=Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
82.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
427.882 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.933
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 · 5389350