Molecule card · MolClass #10908

662393

662393: 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: 662393HSP90 PPI Inhibition · compound_name
MolClass ID: 10908
InChIKey: GVUJCIMICCVZOK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)c3nn2c(nnc2s3)c4ccccc4(OC)
Standard InChI: InChI=1S/C20H21N5OS/c1-4-24(5-2)15-12-10-14(11-13-15)19-23-25-18(21-22-20(25)27-19)16-8-6-7-9-17(16)26-3/h6-13H,4-5H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(sc13)-c4ccccc4

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.

863444#29138
862220#52341

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.038; 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 · 662393