Molecule card · MolClass #11061

649574

649574: 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: 649574HSP90 PPI Inhibition · compound_name
MolClass ID: 11061
InChIKey: ZARDZAOHVAHQGK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(OC)c(c1)CSc3nnc(COc2cccc(C)c2)o3
Standard InChI: InChI=1S/C20H20N2O5S/c1-13-5-4-6-16(9-13)26-11-18-21-22-20(27-18)28-12-15-10-14(19(23)25-3)7-8-17(15)24-2/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
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: 400.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.059; 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 · 649574