Molecule card · MolClass #10486

1867624

1867624: 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: 1867624HSP90 PPI Inhibition · compound_name
MolClass ID: 10486
InChIKey: COXLIICVRIOROE-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CSc3nnc(c1ccccn1)n3(c2ccccc2)
Standard InChI: InChI=1S/C18H18N4O2S/c1-13(2)24-16(23)12-25-18-21-20-17(15-10-6-7-11-19-15)22(18)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
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
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: 354.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.782; 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 · 1867624