Molecule card · MolClass #10454

2080328

2080328: 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: 2080328HSP90 PPI Inhibition · compound_name
MolClass ID: 10454
InChIKey: MBAVXGNIVFYBIB-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(o2)SCCOc3ccccc3
Standard InChI: InChI=1S/C20H23N3O4S2/c1-3-23(4-2)29(24,25)18-12-8-9-16(15-18)19-21-22-20(27-19)28-14-13-26-17-10-6-5-7-11-17/h5-12,15H,3-4,13-14H2,1-2H3
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.

2079942#10455
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: 433.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.24; 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 · 2080328