Molecule card · MolClass #11535
1952253
1952253: 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
- 11535
- InChIKey
- UHNOOLZKFFGXDY-UHFFFAOYSA-N
- Canonical SMILES
- NC(COc1ccccc1Br)Cc2ccccc2
- Standard InChI
- InChI=1S/C15H16BrNO/c16-14-8-4-5-9-15(14)18-11-13(17)10-12-6-2-1-3-7-12/h1-9,13H,10-11,17H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCc2ccccc2
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.
- 3614396#12103
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 35.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.848
- 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 · 1952253