Molecule card · MolClass #11027

651704

651704: 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: 651704HSP90 PPI Inhibition · compound_name
MolClass ID: 11027
InChIKey: ZHARCFUWIVWBQF-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)CSc3nnc(c1ccccn1)n3(c2ccc(C)c(C)c2)
Standard InChI: InChI=1S/C21H25N5OS/c1-5-25(6-2)19(27)14-28-21-24-23-20(18-9-7-8-12-22-18)26(21)17-11-10-15(3)16(4)13-17/h7-13H,5-6,14H2,1-4H3
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
655820#10972
653304#10998
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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.23; 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 · 651704