Molecule card · MolClass #4114
144651-75-2
144651-75-2: 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
- 4114
- InChIKey
- Not recorded
- Canonical SMILES
- OC(=O)C2Cc3c4ccccc4([nH]c3(C(Cc1ccccc1(O))N2))
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)CC2NCCc3c4ccccc4[nH]c32
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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 · 144651-75-2