Molecule card · MolClass #17223
1911657
1911657: 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
- 17223
- InChIKey
- XBSXHYZDANRNJE-UHFFFAOYSA-N
- Canonical SMILES
- NC1NC(c3c(F)cccc3(C1c2ccccc2))Br
- Standard InChI
- InChI=1S/C15H10BrFN2/c16-14-13-10(7-4-8-11(13)17)12(15(18)19-14)9-5-2-1-3-6-9/h1-8H,(H2,18,19)
- Stored Murcko scaffold
- n1cc2ccccc2c(c1)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.156 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.223
- 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 · 1911657