Molecule card · MolClass #10455

2079942

2079942: 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: 2079942HSP90 PPI Inhibition · compound_name
MolClass ID: 10455
InChIKey: RIJREDFJPNNFFC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(o2)SCCOc3ccccc3(C)
Standard InChI: InChI=1S/C21H25N3O4S2/c1-4-24(5-2)30(25,26)18-11-8-10-17(15-18)20-22-23-21(28-20)29-14-13-27-19-12-7-6-9-16(19)3/h6-12,15H,4-5,13-14H2,1-3H3
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
2079835#11242

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: 447.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.466; 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 · 2079942