Molecule card · MolClass #11092

647586

647586: 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: 647586HSP90 PPI Inhibition · compound_name
MolClass ID: 11092
InChIKey: BJMYDTBXSOQMQP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OCc2nnc(o2)SCc3cc(ccc3(OC))C(=O)OC
Standard InChI: InChI=1S/C20H20N2O6S/c1-24-15-5-7-16(8-6-15)27-11-18-21-22-20(28-18)29-12-14-10-13(19(23)26-3)4-9-17(14)25-2/h4-10H,11-12H2,1-3H3
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.

650867#11045
649574#11061

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.537; 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 · 647586