Molecule card · MolClass #81200
RJF 01159
RJF 01159: 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
- RJF 01159Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81200
- InChIKey
- MHUZCYATOISFAD-FNXZNAJJSA-N
- Canonical SMILES
- Br.N=C(Nc1ccc(F)cc1)SCc2ccc(cc2)C=Cc3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C22H17ClF2N2S.BrH/c23-20-2-1-3-21(25)19(20)13-8-15-4-6-16(7-5-15)14-28-22(26)27-18-11-9-17(24)10-12-18;/h1-13H,14H2,(H2,26,27);1H/b13-8+;
- Stored Murcko scaffold
- S([CH]Nc1ccccc1)Cc2ccc(C=Cc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.812 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.122
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJF 01159