Molecule card · MolClass #16041
1921629
1921629: 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
- 16041
- InChIKey
- UDDJEDMMKFKDAG-ZROIWOOFSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC=C(C2=CC(=O)C=CC2(=O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H12N2O4/c1-10-2-4-11(5-3-10)16-9-14(17(20)21)13-8-12(18)6-7-15(13)19/h2-9,16H,1H3/b14-9-
- Stored Murcko scaffold
- c1ccc(cc1)C=CNc2ccccc2
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.
- 1914924#12967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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 · 1921629