Molecule card · MolClass #12442
1913147
1913147: 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
- 12442
- InChIKey
- FXKCBBWINNTERE-KEBDBYFISA-N
- Canonical SMILES
- CC(C)(C)c2cc(cc(C=Nc1cccc(CO)c1)c2(O))Br
- Standard InChI
- InChI=1S/C18H20BrNO2/c1-18(2,3)16-9-14(19)8-13(17(16)22)10-20-15-6-4-5-12(7-15)11-21/h4-10,21-22H,11H2,1-3H3/b20-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
- 29743-15-5#3633
- NOCAS_M182#4302
- 26227-73-6#6483
- 29743-15-5#7815
- 24140-30-5#8089
- 26227-73-6#8470
- 1913210#11264
- 1913227#11267
- 1913208#11268
- 1913228#11270
- 1913209#11291
- 1913206#11299
- 1913353#11357
- 1913214#11360
- 1913760#12502
- 1913765#12506
- 1914814#12628
- 1917288#12972
- 1918933#13275
- 1919111#13297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1913147