Molecule card · MolClass #5096
548-42-5
548-42-5: 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
- 5096
- InChIKey
- Not recorded
- Canonical SMILES
- CC2=CC1c4cccc3[nH]cc(CC1N(C)C2)c34
- Standard InChI
- null
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)C4C=CCNC4C3
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.
- LOPAC 00244#91
- 101328-75-0#3710
- 91897-48-2#6398
- 89930-59-6#7116
- 89930-59-6#7593
- 91897-48-2#8431
- 101328-75-0#8494
- 548-42-5#9028
- 49648331#25734
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 19.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.189
- 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 · 548-42-5