Molecule card · MolClass #10027

3241163

3241163: 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: 3241163HSP90 PPI Inhibition · compound_name
MolClass ID: 10027
InChIKey: XNLDSALKXMOTER-NBVRZTHBSA-N
Canonical SMILES: CC2=C(C#N)C(=O)N(C)C(=O)C2(=Nc1ccc(cc1)N(C)C)
Standard InChI: InChI=1S/C16H16N4O2/c1-10-13(9-17)15(21)20(4)16(22)14(10)18-11-5-7-12(8-6-11)19(2)3/h5-8H,1-4H3/b18-14+
Stored Murcko scaffold: [N]1[CH]C=CC(=Nc2ccccc2)[CH]1

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.

3239318#10058
4246877#43898
14737248#47208
4244763#48680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.769; 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 · 3241163