Molecule card · MolClass #10706

772156

772156: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 772156HSP90 PPI Inhibition · compound_name
MolClass ID: 10706
InChIKey: WBOLWSACURXERW-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(cc1Br)Cl)N2CCCCC2
Standard InChI: InChI=1S/C11H13BrClNO2S/c12-10-8-9(13)4-5-11(10)17(15,16)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
Stored Murcko scaffold: S(c1ccccc1)N2CCCCC2

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.

2999227#10239
1068611#10579
1068610#10580
1935161#17900
17409149#51114
3711634#52279
DP 00325#80924
Cc1cc(Br)ccc1S(=O)(=O)N1CCCCC1#153371
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1#155005

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.394; 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 · 772156