Molecule card · MolClass #11234

2224029

2224029: 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: 2224029HSP90 PPI Inhibition · compound_name
MolClass ID: 11234
InChIKey: XGOOKWDXDCKQPV-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c3noc(CN(C(C)C)S(=O)(=O)c2ccc(cc2)Cl)n3
Standard InChI: InChI=1S/C19H20ClN3O3S/c1-13(2)23(27(24,25)17-9-7-16(20)8-10-17)12-18-21-19(22-26-18)15-6-4-5-14(3)11-15/h4-11,13H,12H2,1-3H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CNSc3ccccc3

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.

2236117#11233
1300454#11241
1293360#11253

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.9 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.901; 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 · 2224029