Molecule card · MolClass #10645

876417

876417: 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: 876417HSP90 PPI Inhibition · compound_name
MolClass ID: 10645
InChIKey: BGFFFENMWCWZKE-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(OCc1nc(no1)c2ccccc2)c(C)c3
Standard InChI: InChI=1S/C17H16N2O2/c1-12-8-9-15(13(2)10-12)20-11-16-18-17(19-21-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)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.

2976424#10362
886708#10637
806723#10680
705847#10757
886632#11255

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.449; 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 · 876417