Molecule card · MolClass #3068
18172-33-3
18172-33-3: 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
- 3068
- InChIKey
- Not recorded
- Canonical SMILES
- CC(=O)C2=C(O)C3C1c5c[nH]c4cccc(CC1C(C)(C)N3(C2(=O)))c45
- Standard InChI
- null
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)CC4CN5[CH]C=CC5C34
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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 · 18172-33-3