Molecule card · MolClass #24466
8006-5344
8006-5344: 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
- 8006-5344Compound aggregation · compound_name
- MolClass ID
- 24466
- InChIKey
- VFWXHSYFAPUDBC-CXUHLZMHSA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=NN=Cc2ccccc2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H10N4O3/c20-15-14(11-6-2-3-7-12(11)17-15)18-16-9-10-5-1-4-8-13(10)19(21)22/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 · 8006-5344