Molecule card · MolClass #16088
3036165
3036165: 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
- 16088
- InChIKey
- WKECCXRFZFYJAR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(CC)N1CNc2c3ccccc3(oc2(C1(=O)))
- Standard InChI
- InChI=1S/C16H16N2O4/c1-3-11(16(20)21-4-2)18-9-17-13-10-7-5-6-8-12(10)22-14(13)15(18)19/h5-9,11H,3-4H2,1-2H3
- Stored Murcko scaffold
- N1=CN[CH]c2oc3ccccc3c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.003
- 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 · 3036165