Molecule card · MolClass #11045

650867

650867: 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: 650867HSP90 PPI Inhibition · compound_name
MolClass ID: 11045
InChIKey: GVEWMOPYFJDXKJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(OC)c(c1)CSc3nnc(COc2ccc(cc2)Cl)o3
Standard InChI: InChI=1S/C19H17ClN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)COc3ccccc3

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.

649574#11061
647586#11092

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.244; 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 · 650867