Molecule card · MolClass #11165
340685
340685: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 340685HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11165
- InChIKey
- XHCAQUNLBCJPEU-NXVVXOECSA-N
- Canonical SMILES
- c1ccc(nc1)c2cc(n[nH]2)c3cc([nH]n3)c4ccccn4
- Standard InChI
- InChI=1S/C16H10N6/c1-3-7-17-11(5-1)13-9-15(21-19-13)16-10-14(20-22-16)12-6-2-4-8-18-12/h1-10H/b16-15-
- Stored Murcko scaffold
- n1ccccc1-c2cc(n[nH]2)-c3n[nH]c(c3)-c4ncccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.918
- 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 · 340685