Molecule card · MolClass #10083

3237447

3237447: 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: 3237447HSP90 PPI Inhibition · compound_name
MolClass ID: 10083
InChIKey: PNKPXOCANVHXSM-UHFFFAOYSA-N
Canonical SMILES: COC4(N=C(N)C3(C#N)(C(c1ccc2OCOc2(c1))C34(C#N)))(OC)
Standard InChI: InChI=1S/C16H14N4O4/c1-21-16(22-2)15(7-18)12(14(15,6-17)13(19)20-16)9-3-4-10-11(5-9)24-8-23-10/h3-5,12H,8H2,1-2H3,(H2,19,20)
Stored Murcko scaffold: N1=CC2C(c3ccc4OCOc4c3)C2C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.103; 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 · 3237447