Molecule card · MolClass #16760
1932964
1932964: 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
- 16760
- InChIKey
- WOSCARHRLYLDQF-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)c2nnc(o2)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C12H6BrN3O4/c13-10-5-4-9(19-10)12-15-14-11(20-12)7-2-1-3-8(6-7)16(17)18/h1-6H
- Stored Murcko scaffold
- n1nc(oc1-c2occc2)-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.
- 1983751#17309
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.098 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.059
- 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 · 1932964