Molecule card · MolClass #11189
212817
212817: 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
- 212817HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11189
- InChIKey
- MTSVIHVYYVZVLK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(N)nc(n1)c2ccccn2
- Standard InChI
- InChI=1S/C8H8N6/c9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5/h1-4H,(H4,9,10,12,13,14)
- Stored Murcko scaffold
- n1cnc(nc1)-c2ncccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.413
- 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 · 212817