Molecule card · MolClass #17727
1921543
1921543: 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
- 17727
- InChIKey
- JUNDUZGFJQOYRB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)c1cc(c(cc1N3CCCC23)Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13ClN2O5/c1-2-23-15(20)13-10-4-3-5-17(10)11-7-9(16)12(18(21)22)6-8(11)14(13)19/h6-7H,2-5H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C=C3N2CCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 86.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.246
- 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 · 1921543