Molecule card · MolClass #15609
1932514
1932514: 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
- 15609
- InChIKey
- GVZWBQIXCNWMQO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CNC=1CC(C)(C)CC(=O)C=1[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H18N2O5/c1-4-19-10(16)7-13-8-5-12(2,3)6-9(15)11(8)14(17)18/h13H,4-7H2,1-3H3
- Stored Murcko scaffold
- C1=CCCC[CH]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.
View all molecules with this scaffold →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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.548
- 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 · 1932514