Molecule card · MolClass #2080
5-allyl-2-(4-nitrophenyl)pyridine
5-allyl-2-(4-nitrophenyl)pyridine: 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
- 5-allyl-2-(4-nitrophenyl)pyridineCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2080
- InChIKey
- ZUFVXXBLPOBZFU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc1ccc(nc1)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12N2O2/c1-2-3-11-4-9-14(15-10-11)12-5-7-13(8-6-12)16(17)18/h2,4-10H,1,3H2
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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.
Compound accumulation in C. elegans
Dataset #4 · 7.88024726934156