Molecule card · MolClass #10485

1868418

1868418: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 1868418HSP90 PPI Inhibition · compound_name
MolClass ID: 10485
InChIKey: CAQGJIJBUSXSML-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CSc3nnc(c1ccccn1)n3(c2ccc(C)cc2)
Standard InChI: InChI=1S/C19H20N4O2S/c1-13(2)25-17(24)12-26-19-22-21-18(16-6-4-5-11-20-16)23(19)15-9-7-14(3)8-10-15/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.

1867624#10486
667271#10778
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.219; 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 · 1868418