Molecule card · MolClass #11253

1293360

1293360: 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: 1293360HSP90 PPI Inhibition · compound_name
MolClass ID: 11253
InChIKey: ZQTWPRNRDAQXJL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(C)Cc2nc(no2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C17H16BrN3O3S/c1-12-3-9-15(10-4-12)25(22,23)21(2)11-16-19-17(20-24-16)13-5-7-14(18)8-6-13/h3-10H,11H2,1-2H3
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
2224029#11234
1300454#11241

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.194; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 1293360