Molecule card · MolClass #5169
233-88-5
233-88-5: 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
- 5169
- InChIKey
- Not recorded
- Canonical SMILES
- c1cnc3c(c1)ccc2cc[nH]c23
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc2ccc3cc[nH]c3c12
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.
- 146724-32-5#2820
- 146724-31-4#7006
- 24811576#33647
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
- 28.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 168.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.278
- 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 · 233-88-5