Molecule card · MolClass #10817

665971

665971: 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: 665971HSP90 PPI Inhibition · compound_name
MolClass ID: 10817
InChIKey: NWPANAJPHRXMQR-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c2noc(n2)c3cccs3
Standard InChI: InChI=1S/C13H10N2O2S/c1-16-10-5-2-4-9(8-10)12-14-13(17-15-12)11-6-3-7-18-11/h2-8H,1H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)-c3sccc3

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.

3-phenyl-5-(2-thienyl)-1,2,4-oxadiazole#2380
2982188#11232

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: 76.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.081; 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 · 665971