Molecule card · MolClass #10778

667271

667271: 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: 667271HSP90 PPI Inhibition · compound_name
MolClass ID: 10778
InChIKey: XISJOKAINGUECZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n2c(nnc2SCC(=O)OC(C)C)c3ccccn3
Standard InChI: InChI=1S/C19H20N4O3S/c1-13(2)26-17(24)12-27-19-22-21-18(16-6-4-5-11-20-16)23(19)14-7-9-15(25-3)10-8-14/h4-11,13H,12H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ncccc2)n(c1)-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.

1868418#10485
1867624#10486
666077#10814
655820#10972
653304#10998
651704#11027
644608#11129

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.697; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 667271