Molecule card · MolClass #17338
1933618
1933618: 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
- 17338
- InChIKey
- JFZIDMHGGLTRKJ-PJQLUOCWSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=NNc2ncc(cn2)Br
- Standard InChI
- InChI=1S/C11H9BrN4O/c12-9-6-13-11(14-7-9)16-15-5-8-1-3-10(17)4-2-8/h1-7,17H,(H,13,14,16)/b15-5+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncccn2
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.
- 1948463#14777
- 1931501#17214
- 1933881#17631
- 24807822#34662
- Cc1cc(C)nc(NN=Cc2ccccc2O)n1#153306
- [O-][N+](=O)c1ccc(cc1)C(C)=NNc1nc(C)cc(C)n1#153328
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.111
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1933618