Molecule card · MolClass #17209
2070354
2070354: 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
- 17209
- InChIKey
- YOFYEAOIQRBXFY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(Nc2ccccc12)c3ccc(o3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H6N2O5/c15-12-7-3-1-2-4-8(7)13-11(19-12)9-5-6-10(18-9)14(16)17/h1-6H
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3occc3
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
- 3
- 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
- 73.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.66
- 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 · 2070354