Molecule card · MolClass #10339

2788375

2788375: 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: 2788375HSP90 PPI Inhibition · compound_name
MolClass ID: 10339
InChIKey: YSXGTWQHCFHNGJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3ccccc3(NC(=O)C1COc2ccccc2(O1))
Standard InChI: InChI=1S/C18H17NO5/c1-2-22-18(21)12-7-3-4-8-13(12)19-17(20)16-11-23-14-9-5-6-10-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,20)
Stored Murcko scaffold: O1c2ccccc2OC([CH]Nc3ccccc3)C1

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.

1988-1209#24894
HTS 01945#64165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.003; 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 · 2788375