Molecule card · MolClass #15208
1933793
1933793: 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
- 15208
- InChIKey
- WAGPKKWLHDAYMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCOn2nnc1ccc(cc12)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H10N4O3/c1-2-5-16-12-9-6-7(13(14)15)3-4-8(9)10-11-12/h3-4,6H,2,5H2,1H3
- Stored Murcko scaffold
- n1nc2ccccc2[nH]1
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.
- LOPAC 00668#26
- 136-85-6#2824
- 95-14-7#3443
- 56602-33-6#3538
- 29385-43-1#7268
- 2592-95-2#7402
- 136-85-6#7618
- 95-14-7#7998
- 56602-33-6#8069
- 2063482#15859
- 26664598#25520
- 16952526#25680
- 24825285#25919
- 26658089#31722
- 22414999#31743
- 14719372#35581
- 14729093#35641
- 14730990#35939
- 24831645#38428
- 22403513#39015
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.782
- 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 · 1933793