Molecule card · MolClass #10533

1262216

1262216: 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: 1262216HSP90 PPI Inhibition · compound_name
MolClass ID: 10533
InChIKey: CPTWCRGKUNCFET-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(C)cc3(C)
Standard InChI: InChI=1S/C20H26N2O3S/c1-4-25-18-6-8-19(9-7-18)26(23,24)22-13-11-21(12-14-22)20-10-5-16(2)15-17(20)3/h5-10,15H,4,11-14H2,1-3H3
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
1202293#10561
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.042; 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 · 1262216