Molecule card · MolClass #10522

3244405

3244405: 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: 3244405HSP90 PPI Inhibition · compound_name
MolClass ID: 10522
InChIKey: PIXWGQXZGWPJEN-UHFFFAOYSA-N
Canonical SMILES: CCCN(c1ccc(cc1)C(C)C)S(=O)(=O)c2c(C)noc2(C)
Standard InChI: InChI=1S/C17H24N2O3S/c1-6-11-19(16-9-7-15(8-10-16)12(2)3)23(20,21)17-13(4)18-22-14(17)5/h7-10,12H,6,11H2,1-5H3
Stored Murcko scaffold: n1occ(SNc2ccccc2)c1

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.

COc1ccc(NS(=O)(=O)c2c(C)onc2C)cc1#154897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 71.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.558; 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 · 3244405