Molecule card · MolClass #9946

4103309

4103309: 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: 4103309HSP90 PPI Inhibition · compound_name
MolClass ID: 9946
InChIKey: QPCSCAJEOYYXQH-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(OCc1nc(C#N)c(o1)N2CC(C)CC(C)C2)
Standard InChI: InChI=1S/C19H23N3O3/c1-13-8-14(2)11-22(10-13)19-15(9-20)21-18(25-19)12-24-17-7-5-4-6-16(17)23-3/h4-7,13-14H,8,10-12H2,1-3H3
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCCCC3

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.

3583494#9953
714021#10744

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.46; 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 · 4103309