Molecule card · MolClass #10488

1830823

1830823: 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: 1830823HSP90 PPI Inhibition · compound_name
MolClass ID: 10488
InChIKey: BTXJDJYGYAVYAK-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1)CSc4nnc(c2ccccn2)n4(c3ccccc3)
Standard InChI: InChI=1S/C21H15N5S/c22-14-16-9-11-17(12-10-16)15-27-21-25-24-20(19-8-4-5-13-23-19)26(21)18-6-2-1-3-7-18/h1-13H,15H2
Stored Murcko scaffold: n1nc(-c2ncccc2)n(c1SCc3ccccc3)-c4ccccc4

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.

666192#10805
666000#10816

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.629; 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 · 1830823