Molecule card · MolClass #10834

665344

665344: 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: 665344HSP90 PPI Inhibition · compound_name
MolClass ID: 10834
InChIKey: SUOVVFCTAUWSAS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2nc4c(cc2(c1))c(NC(=O)C3CCCO3)nn4(CC(C)C)
Standard InChI: InChI=1S/C20H24N4O3/c1-12(2)11-24-19-15(10-13-9-14(26-3)6-7-16(13)21-19)18(23-24)22-20(25)17-5-4-8-27-17/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,22,23,25)
Stored Murcko scaffold: n1[nH]c2nc3ccccc3cc2c1N[CH]C4OCCC4

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.

665069#10840
14742896#31125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · 665344