Molecule card · MolClass #1537
Isoxsuprine hydrochloride
Isoxsuprine hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Isoxsuprine hydrochlorideFlucanozole Synergizer · compound_name124971527Liver Toxcicity · compound_name
- MolClass ID
- 1537
- InChIKey
- BMUKKTUHUDJSNZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCNCCc2ccccc2
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.
- 49734243#34251
- Cl.CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1#155280
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.169
- 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.
Flucanozole Synergizer
Dataset #3 · Isoxsuprine hydrochloride
Liver Toxcicity
Dataset #17 · 124971527