Molecule card · MolClass #11172
279623
279623: 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
- 279623HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11172
- InChIKey
- CKFSZNNHRZDPJV-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(CNCc1ccccc1)c3cccnc23
- Standard InChI
- InChI=1S/C17H16N2O/c20-16-9-8-14(15-7-4-10-19-17(15)16)12-18-11-13-5-2-1-3-6-13/h1-10,18,20H,11-12H2
- Stored Murcko scaffold
- n1cccc2c1cccc2CNCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.941
- 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 · 279623