Molecule card · MolClass #11242

2079835

2079835: 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: 2079835HSP90 PPI Inhibition · compound_name
MolClass ID: 11242
InChIKey: RQIVBXOLNBQBLK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(o2)SCCOc3ccc(cc3)Cl
Standard InChI: InChI=1S/C20H22ClN3O4S2/c1-3-24(4-2)30(25,26)18-7-5-6-15(14-18)19-22-23-20(28-19)29-13-12-27-17-10-8-16(21)9-11-17/h5-11,14H,3-4,12-13H2,1-2H3
Stored Murcko scaffold: n1nc(oc1SCCOc2ccccc2)-c3ccccc3

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.

2080328#10454
2079942#10455

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.992 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.862; 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 · 2079835