Molecule card · MolClass #10655

868065

868065: 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: 868065HSP90 PPI Inhibition · compound_name
MolClass ID: 10655
InChIKey: LPHMGGGPTYTPEH-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)c2nc(no2)c3ccccc3)OC
Standard InChI: InChI=1S/C16H14N2O3/c1-19-13-8-12(9-14(10-13)20-2)16-17-15(18-21-16)11-6-4-3-5-7-11/h3-10H,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)-c3ccccc3

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.

2243275#10384
933633#10610
893238#10623
867101#10656
705873#10756
2056784#10965
925735#11244
4581-1348#24725
COc1ccc(cc1OC)c1noc(n1)c1ccc(Cl)cc1#151492
CCCc1ccc(cc1)c1onc(n1)c1ccc(C)cc1#154936

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: 57.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.934; 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 · 868065