Molecule card · MolClass #16562
1937531
1937531: 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
- 16562
- InChIKey
- CZPLKXJHMNVQRJ-NDENLUEZSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)NC(=Cc2cc(C)n(c1ccc(C)c(C)c1)c2(C))C3(=O)
- Standard InChI
- InChI=1S/C23H26N2O3/c1-7-28-23(27)21-16(5)24-20(22(21)26)12-18-11-15(4)25(17(18)6)19-9-8-13(2)14(3)10-19/h8-12,24H,7H2,1-6H3/b20-12-
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(C=C3[CH]C=CN3)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.354
- 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 · 1937531