Molecule card · MolClass #17839
1947507
1947507: 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
- 17839
- InChIKey
- LZZPBNJXZIUYBW-LCYFTJDESA-N
- Canonical SMILES
- CCOC(=O)CN2CC(=O)C(=CNCc1ccccc1)C2(=O)
- Standard InChI
- InChI=1S/C16H18N2O4/c1-2-22-15(20)11-18-10-14(19)13(16(18)21)9-17-8-12-6-4-3-5-7-12/h3-7,9,17H,2,8,10-11H2,1H3/b13-9-
- Stored Murcko scaffold
- [N]1[CH]C(=CNCc2ccccc2)[CH]C1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.298
- 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 · 1947507