Molecule card · MolClass #10972

655820

655820: 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: 655820HSP90 PPI Inhibition · compound_name
MolClass ID: 10972
InChIKey: DPWHNEPAIMFQQB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)n2c(nnc2SCC(N)=O)c3ccccn3
Standard InChI: InChI=1S/C17H17N5OS/c1-11-6-7-12(2)14(9-11)22-16(13-5-3-4-8-19-13)20-21-17(22)24-10-15(18)23/h3-9H,10H2,1-2H3,(H2,18,23)
Stored Murcko scaffold: n1nc(-c2ncccc2)n(c1)-c3ccccc3

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.

1868418#10485
1867624#10486
667271#10778
666077#10814
653304#10998
651704#11027
644608#11129

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.513; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 655820