Molecule card · MolClass #11456
1952090
1952090: 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
- MolClass ID
- 11456
- InChIKey
- YZHWLYHLEIREES-UHFFFAOYSA-N
- Canonical SMILES
- OCC(Cc1ccccc1)NCc2ccccc2Br
- Standard InChI
- InChI=1S/C16H18BrNO/c17-16-9-5-4-8-14(16)11-18-15(12-19)10-13-6-2-1-3-7-13/h1-9,15,18-19H,10-12H2
- Stored Murcko scaffold
- c1ccc(cc1)CNCCc2ccccc2
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.
- 24085-03-8#6880
- 1952143#11486
- 3004729#11493
- 17433215#44341
- COc1ccccc1CCNCc1cccc(C)c1#152210
- COc1cc(CNCCc2ccccc2OC)cc(OC)c1#152319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952090