Molecule card · MolClass #10576

1080239

1080239: 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: 1080239HSP90 PPI Inhibition · compound_name
MolClass ID: 10576
InChIKey: SQTTWUISZKOQOH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)OCc2nc(C#N)c(o2)N3CCN(CC3)c4ccc(cc4)OC
Standard InChI: InChI=1S/C23H24N4O4/c1-28-18-5-3-17(4-6-18)26-11-13-27(14-12-26)23-21(15-24)25-22(31-23)16-30-20-9-7-19(29-2)8-10-20/h3-10H,11-14,16H2,1-2H3
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCN(c4ccccc4)CC3

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.

664651#10853
664524#10855
663567#10880
649012#11071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 83.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.116; 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 · 1080239