Molecule card · MolClass #11463
1952116
1952116: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 11463
- InChIKey
- CAJIRNCOFRQCGM-OAQYLSRUSA-N
- Canonical SMILES
- CN2Cc1ccccc1c4cccc(c4(OC(C2)c3ccccc3))Br
- Standard InChI
- InChI=1S/C22H20BrNO/c1-24-14-17-10-5-6-11-18(17)19-12-7-13-20(23)22(19)25-21(15-24)16-8-3-2-4-9-16/h2-13,21H,14-15H2,1H3/t21-/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2-c3ccccc3CNCC1c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.274
- 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 · 1952116
Auto-fluorescence Prediction
Dataset #13 · 1952116