Molecule card · MolClass #9930

5307622

5307622: 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: 5307622HSP90 PPI Inhibition · compound_name
MolClass ID: 9930
InChIKey: QWWHKDVCQMSKGJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)C(=O)C(Cc3ccccc3)n4cccc4
Standard InChI: InChI=1S/C24H27N3O2/c1-29-22-11-9-21(10-12-22)25-15-17-27(18-16-25)24(28)23(26-13-5-6-14-26)19-20-7-3-2-4-8-20/h2-14,23H,15-19H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2CCN([CH]C(n3cccc3)Cc4ccccc4)CC2

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.

14733270#51611
14731708#51676

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.254; 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 · 5307622