Molecule card · MolClass #16457
1927869
1927869: 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
- 16457
- InChIKey
- UAMYHHSZIOWEGB-NTUHNPAUSA-N
- Canonical SMILES
- Cc2nnc(C)n2(N=Cc1ccccc1Br)
- Standard InChI
- InChI=1S/C11H11BrN4/c1-8-14-15-9(2)16(8)13-7-10-5-3-4-6-11(10)12/h3-7H,1-2H3/b13-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.3
- 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 · 1927869