Molecule card · MolClass #10197

3233120

3233120: 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: 3233120HSP90 PPI Inhibition · compound_name
MolClass ID: 10197
InChIKey: YADHTNSZCUWXNP-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(CNc2nc(nc1ccccc12)c3cccc(C#N)c3)
Standard InChI: InChI=1S/C23H18N4O/c1-28-21-12-5-2-8-18(21)15-25-23-19-10-3-4-11-20(19)26-22(27-23)17-9-6-7-16(13-17)14-24/h2-13H,15H2,1H3,(H,25,26,27)
Stored Murcko scaffold: n1c(nc(NCc2ccccc2)c3ccccc13)-c4ccccc4

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.

3233294#10190
24819432#34618
22413597#49897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 70.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.835; 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 · 3233120