Molecule card · MolClass #10580

1068610

1068610: 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: 1068610HSP90 PPI Inhibition · compound_name
MolClass ID: 10580
InChIKey: UKKGIJHMIVCGHV-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c2cc(ccc2Br)Cl
Standard InChI: InChI=1S/C12H15BrClNO2S/c1-9-4-6-15(7-5-9)18(16,17)12-8-10(14)2-3-11(12)13/h2-3,8-9H,4-7H2,1H3
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
772156#10706
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: 352.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.902; 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 · 1068610