Molecule card · MolClass #10536

1258047

1258047: 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: 1258047HSP90 PPI Inhibition · compound_name
MolClass ID: 10536
InChIKey: PXAYXBXKTRFUTI-UHFFFAOYSA-N
Canonical SMILES: Nc1nn(cc1c2ccc(cc2)Br)S(=O)(=O)c4cccc3nsnc34
Standard InChI: InChI=1S/C15H10BrN5O2S2/c16-10-6-4-9(5-7-10)11-8-21(18-15(11)17)25(22,23)13-3-1-2-12-14(13)20-24-19-12/h1-8H,(H2,17,18)
Stored Murcko scaffold: n1snc2c1cccc2Sn3ncc(c3)-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.

1257172#10539
1248587#10546

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.995; 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 · 1258047