Molecule card · MolClass #10932

660363

660363: 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: 660363HSP90 PPI Inhibition · compound_name
MolClass ID: 10932
InChIKey: VPBWREXTZADAPG-UHFFFAOYSA-N
Canonical SMILES: COCCOC(=O)c3c(N)n(Cc1ccc(cc1)OC)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C22H22N4O4/c1-28-11-12-30-22(27)18-19-21(25-17-6-4-3-5-16(17)24-19)26(20(18)23)13-14-7-9-15(29-2)10-8-14/h3-10H,11-13,23H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2nc3c1ccn3Cc4ccccc4

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.

1725950#17545
859291#52388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.629; 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 · 660363