Molecule card · MolClass #10271

3234447

3234447: 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: 3234447HSP90 PPI Inhibition · compound_name
MolClass ID: 10271
InChIKey: GEPNMSLRGWQWCE-UHFFFAOYSA-N
Canonical SMILES: COc3ncc4N=C(CCc1ccccc1)C(=O)N(Cc2ccc(F)cc2)c4(n3)
Standard InChI: InChI=1S/C22H19FN4O2/c1-29-22-24-13-19-20(26-22)27(14-16-7-10-17(23)11-8-16)21(28)18(25-19)12-9-15-5-3-2-4-6-15/h2-8,10-11,13H,9,12,14H2,1H3
Stored Murcko scaffold: n1cnc2c(N=C([CH]N2Cc3ccccc3)CCc4ccccc4)c1

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.

3233636#10179
3232624#10212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.355; 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 · 3234447