Molecule card · MolClass #10531

1264902

1264902: 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: 1264902HSP90 PPI Inhibition · compound_name
MolClass ID: 10531
InChIKey: JXDSCPVFILAXQY-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1SCC(=O)Nc2cc(ccc2(OC))NC(C)=O)c3ccccn3
Standard InChI: InChI=1S/C20H22N6O3S/c1-4-26-19(15-7-5-6-10-21-15)24-25-20(26)30-12-18(28)23-16-11-14(22-13(2)27)8-9-17(16)29-3/h5-11H,4,12H2,1-3H3,(H,22,27)(H,23,28)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)-c3ncccc3

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.

663006#10896
662890#10899
662430#10904
662316#10911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.96; 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 · 1264902