Molecule card · MolClass #11248

1893221

1893221: 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: 1893221HSP90 PPI Inhibition · compound_name
MolClass ID: 11248
InChIKey: XOMDPCJPFXWCAJ-UHFFFAOYSA-N
Canonical SMILES: COCCOC(=O)c2c(C)oc1ccc(cc12)OC(=O)c3cccs3
Standard InChI: InChI=1S/C18H16O6S/c1-11-16(18(20)22-8-7-21-2)13-10-12(5-6-14(13)23-11)24-17(19)15-4-3-9-25-15/h3-6,9-10H,7-8H2,1-2H3
Stored Murcko scaffold: o1ccc2cc(O[CH]c3sccc3)ccc12

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.

803459#10681
14734502#51654
14730858#51711

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.529; 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 · 1893221