Molecule card · MolClass #1809
Isopyrin hydrochloride
Isopyrin hydrochloride: 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
- Isopyrin hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1809
- InChIKey
- XOZLRRYPUKAKMU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)NC2=C(C)N(C)N(c1ccccc1)C2(=O)
- Standard InChI
- InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CN2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · Isopyrin hydrochloride