Molecule card · MolClass #10561

1202293

1202293: 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: 1202293HSP90 PPI Inhibition · compound_name
MolClass ID: 10561
InChIKey: JWZDCGYLIRCGIQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N2CCN(CC2)c3ccccc3)Br
Standard InChI: InChI=1S/C17H19BrN2O2S/c1-14-7-8-15(18)13-17(14)23(21,22)20-11-9-19(10-12-20)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
Stored Murcko scaffold: S(c1ccccc1)N2CCN(c3ccccc3)CC2

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.

2137806#10434
1262216#10533
2206049#10729
3003-0752#24902
24786638#49740
4255971#52113
AZM975#92954
Brc1ccc(c(Br)c1)S(=O)(=O)N1CCN(CC1)c1ccccc1#153492
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1#153561
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F#154907
COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(Cl)cc1C#154911

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.065; 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 · 1202293