Molecule card · MolClass #10683

803002

803002: 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: 803002HSP90 PPI Inhibition · compound_name
MolClass ID: 10683
InChIKey: UAWLNTMQOFCYFS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3noc(Cc2ccccc2(OC))n3
Standard InChI: InChI=1S/C17H16N2O3/c1-20-14-9-7-12(8-10-14)17-18-16(22-19-17)11-13-5-3-4-6-15(13)21-2/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)Cc3ccccc3

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.

895051#10620
750622#10721
926667#11210
1259459#11257

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.746; 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 · 803002