Molecule card · MolClass #10637

886708

886708: 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: 886708HSP90 PPI Inhibition · compound_name
MolClass ID: 10637
InChIKey: RWKAIPRJUBIJRL-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)OCc2nc(no2)c3ccccc3
Standard InChI: InChI=1S/C15H12N2O2/c1-3-7-12(8-4-1)15-16-14(19-17-15)11-18-13-9-5-2-6-10-13/h1-10H,11H2
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
876417#10645
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: 252.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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 · 886708