Molecule card · MolClass #10836

665240

665240: 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: 665240HSP90 PPI Inhibition · compound_name
MolClass ID: 10836
InChIKey: WKXGDKXWDPBUFH-UHFFFAOYSA-N
Canonical SMILES: CCn3nc(c1ccccc1)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C17H14N4/c1-2-21-17-16(15(20-21)12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)19-17/h3-11H,2H2,1H3
Stored Murcko scaffold: n1[nH]c2nc3ccccc3nc2c1-c4ccccc4

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.

664831#10845
664134#10868

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.991; 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 · 665240