Molecule card · MolClass #10161
3234167
3234167: 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
- 3234167HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10161
- InChIKey
- ITBQVUHQAISPBQ-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(NC1CC1)nc(n2)c3ccoc3
- Standard InChI
- InChI=1S/C11H11N3O/c1-2-9(1)13-10-3-5-12-11(14-10)8-4-6-15-7-8/h3-7,9H,1-2H2,(H,12,13,14)
- Stored Murcko scaffold
- n1ccc(nc1-c2cocc2)NC3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.28
- 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 · 3234167