Molecule card · MolClass #10411
2188632
2188632: 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
- 2188632HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10411
- InChIKey
- NZADGJKUXBUGCH-OUKQBFOZSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)NC=CC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C17H18N2O/c1-19(2)16-10-8-15(9-11-16)18-13-12-17(20)14-6-4-3-5-7-14/h3-13,18H,1-2H3/b13-12+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=CNc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.07
- 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 · 2188632