Molecule card · MolClass #11210

926667

926667: 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: 926667HSP90 PPI Inhibition · compound_name
MolClass ID: 11210
InChIKey: MNHQVSWQTIPJII-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3noc(Cc2ccc(cc2)Cl)n3
Standard InChI: InChI=1S/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(23-20-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3
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
803002#10683
750622#10721
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: 330.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.1; 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 · 926667