Molecule card · MolClass #24451
8004-1427
8004-1427: 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
- 8004-1427Compound aggregation · compound_name
- MolClass ID
- 24451
- InChIKey
- IKUGYVJTVAIZMU-SXGWCWSVSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(=NN=Cc2ccccc2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H10N4O3/c20-15-14(18-16-9-10-4-2-1-3-5-10)12-8-11(19(21)22)6-7-13(12)17-15/h1-9H,(H,17,18,20)/b16-9-
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.495
- 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 aggregation
Dataset #16 · 8004-1427