Molecule card · MolClass #10043

3239989

3239989: 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: 3239989HSP90 PPI Inhibition · compound_name
MolClass ID: 10043
InChIKey: IQIFVAFWCNUUBH-UHFFFAOYSA-N
Canonical SMILES: COC2(N=C(N)C3(C#N)(C(c1ccc(F)cc1)C23(C#N)))(OC)
Standard InChI: InChI=1S/C15H13FN4O2/c1-21-15(22-2)14(8-18)11(9-3-5-10(16)6-4-9)13(14,7-17)12(19)20-15/h3-6,11H,1-2H3,(H2,19,20)
Stored Murcko scaffold: N1=CC2C(c3ccccc3)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.

3244756#9984
14737692#30378
4240645#38568
14737691#38929
4251732#39378

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: 104.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.431; 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 · 3239989