Molecule card · MolClass #4744
194-59-2
194-59-2: 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
- 4744
- InChIKey
- Not recorded
- Canonical SMILES
- c1ccc5c(c1)ccc4[nH]c3ccc2ccccc2c3c45
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c32
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.
- 78448-08-5#2637
- 101021-43-6#3740
- 78448-07-4#3797
- 88193-04-8#4199
- 110408-52-1#4909
- 27093-62-5#5656
- 78448-09-6#6365
- 101021-43-6#8162
- 78448-07-4#8544
- 194-59-2#8613
- 78448-08-5#8642
- 78448-09-6#8743
- 88193-04-8#8767
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 15.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.063
- 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 · 194-59-2