Molecule card · MolClass #10747
712287
712287: 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
- 712287HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10747
- InChIKey
- CBKQRZMNTMRXDP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CNc1nc(C#N)nc(n1)N2CCOCC2
- Standard InChI
- InChI=1S/C12H16N6O3/c1-2-21-10(19)8-14-11-15-9(7-13)16-12(17-11)18-3-5-20-6-4-18/h2-6,8H2,1H3,(H,14,15,16,17)
- Stored Murcko scaffold
- n1cnc(nc1)N2CCOCC2
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.
- 4261033#35397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.132
- 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 · 712287