Structure of molecule 11001

Molecule card · MolClass #11001

653209

653209: 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
653209HSP90 PPI Inhibition · compound_name
MolClass ID
11001
InChIKey
QFQXXEYEUFHIMK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)c3cnc(n3(Cc2ccco2))SCC(=O)Nc4ccc5OCOc5(c4)
Standard InChI
InChI=1S/C24H21N3O5S/c1-29-18-7-4-16(5-8-18)20-12-25-24(27(20)13-19-3-2-10-30-19)33-14-23(28)26-17-6-9-21-22(11-17)32-15-31-21/h2-12H,13-15H2,1H3,(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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
113.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.508 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.255
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 · 653209