Molecule card · MolClass #17269
1934997
1934997: 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
- 17269
- InChIKey
- LPBYNXLPYFGMPH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)N1CCN(CC1)C(N)=N[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H17N5O4/c1-7(2)18-9(15)13-5-3-12(4-6-13)8(10)11-14(16)17/h7H,3-6H2,1-2H3,(H2,10,11)
- Stored Murcko scaffold
- [N]1CCNCC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 1934997