Molecule card · MolClass #10591

974772

974772: 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: 974772HSP90 PPI Inhibition · compound_name
MolClass ID: 10591
InChIKey: XRWMYQLURQHNCL-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(N))c2ccc(N)c(c2)OCC
Standard InChI: InChI=1S/C16H20N2O2/c1-3-19-15-9-11(5-7-13(15)17)12-6-8-14(18)16(10-12)20-4-2/h5-10H,3-4,17-18H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.004; 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 · 974772