Molecule card · MolClass #9908

5310275

5310275: 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: 5310275HSP90 PPI Inhibition · compound_name
MolClass ID: 9908
InChIKey: ZNAOJBGUIAYERJ-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)CSc2ccc3nnc(c1ccccn1)n3(n2))
Standard InChI: InChI=1S/C19H16N6O2S/c1-27-15-8-3-2-6-13(15)21-17(26)12-28-18-10-9-16-22-23-19(25(16)24-18)14-7-4-5-11-20-14/h2-11H,12H2,1H3,(H,21,26)
Stored Murcko scaffold: n1nc(-c2ncccc2)n3nc(SC[CH]Nc4ccccc4)ccc13

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.951; 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 · 5310275