Molecule card · MolClass #10665

829964

829964: 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: 829964HSP90 PPI Inhibition · compound_name
MolClass ID: 10665
InChIKey: YRUFWIJTPCWFSO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)c2nc(cs2)c3cccc(c3)Cl
Standard InChI: InChI=1S/C14H12ClN3S/c1-9-6-10(2)18(17-9)14-16-13(8-19-14)11-4-3-5-12(15)7-11/h3-8H,1-2H3
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-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.

1908158#16154
1909017#16973
22414366#27762
24820108#28052
47194128#29134
17411475#40691
17411134#40694
24815007#47996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.785 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.038; 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 · 829964