Molecule card · MolClass #1236
artesunate
artesunate: 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
- Imported compound names
- artesunateCaco2 Penetration · compound_name
- MolClass ID
- 1236
- InChIKey
- FIHJKUPKCHIPAT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC4C(C)C(OC(=O)CCC(O)=O)OC3OC2(C)(CCC1C34(OO2))
- Standard InChI
- InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- O1OC23C4OCCC3CCCC2CCC1O4
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.
- 49646845#27277
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.925
- 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 · artesunate