Structure of molecule 11050

Molecule card · MolClass #11050

650316

650316: 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
650316HSP90 PPI Inhibition · compound_name
MolClass ID
11050
InChIKey
BXIFJVOWLWCIBY-UHFFFAOYSA-N
Canonical SMILES
O=C(CSc3ncc(c1ccc(F)cc1)n3(Cc2ccco2))Nc4ccc5OCOc5(c4)
Standard InChI
InChI=1S/C23H18FN3O4S/c24-16-5-3-15(4-6-16)19-11-25-23(27(19)12-18-2-1-9-29-18)32-13-22(28)26-17-7-8-20-21(10-17)31-14-30-20/h1-11H,12-14H2,(H,26,28)
Stored Murcko scaffold
n1cc(-c2ccccc2)n(c1SC[CH]Nc3ccc4OCOc4c3)Cc5occc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
103.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.501
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 · 650316