Molecule card · MolClass #10924

661404

661404: 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: 661404HSP90 PPI Inhibition · compound_name
MolClass ID: 10924
InChIKey: QFCITOQUKIFZGA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(cc1)n2nnnc2SCc3ccccc3(OC)
Standard InChI: InChI=1S/C17H16N4O3S/c1-23-15-6-4-3-5-13(15)11-25-17-18-19-20-21(17)14-9-7-12(8-10-14)16(22)24-2/h3-10H,11H2,1-2H3
Stored Murcko scaffold: n1nc(SCc2ccccc2)n(n1)-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.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.824; 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 · 661404