Molecule card · MolClass #1273
bosentan
bosentan: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- bosentanCaco2 Penetration · compound_name103250068Liver Toxcicity · compound_name
- MolClass ID
- 1273
- InChIKey
- GJPICJJJRGTNOD-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(Oc1c(nc(nc1(OCCO))c2ncccn2)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)
- Standard InChI
- InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
- Stored Murcko scaffold
- n1cccnc1-c2ncc(Oc3ccccc3)c(n2)NSc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 551.616 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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.
Caco2 Penetration
Dataset #2 · bosentan
Liver Toxcicity
Dataset #17 · 103250068
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM94