Molecule card · MolClass #2825
143603-81-0
143603-81-0: 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
- 2825
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)c3[nH]c1ccccc1c3(N=Cc2ccc(C)cc2)
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2c[nH]c3ccccc23
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.
- 143603-80-9#3721
- 143603-75-2#3784
- 143603-79-6#4105
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 54.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.663
- 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.
Toxicity Benchmark
Dataset #5 · 143603-81-0