Molecule card · MolClass #10697
781700
781700: 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
- 781700HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10697
- InChIKey
- KYSKTXFRIGTWOQ-XNTDXEJSSA-N
- Canonical SMILES
- Cc2ccc(C=Nc1ccc(cc1)N(C)C)o2
- Standard InChI
- InChI=1S/C14H16N2O/c1-11-4-9-14(17-11)10-15-12-5-7-13(8-6-12)16(2)3/h4-10H,1-3H3/b15-10+
- Stored Murcko scaffold
- N(=Cc1occc1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.521
- 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 · 781700