Molecule card · MolClass #10384

2243275

2243275: 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: 2243275HSP90 PPI Inhibition · compound_name
MolClass ID: 10384
InChIKey: OQWLLCHAISGPKT-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1c2nc(no2)c3cccc(C)c3
Standard InChI: InChI=1S/C16H14N2O2/c1-11-6-5-7-12(10-11)15-17-16(20-18-15)13-8-3-4-9-14(13)19-2/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.

933633#10610
893238#10623
868065#10655
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.456; 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 · 2243275