Molecule card · MolClass #1756
Zimelidine dihydrochloride monohydrate
Zimelidine dihydrochloride monohydrate: 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
- Zimelidine dihydrochloride monohydrateFlucanozole Synergizer · compound_name
- MolClass ID
- 1756
- InChIKey
- OYPPVKRFBIWMSX-CXUHLZMHSA-N
- Canonical SMILES
- CN(C)CC=C(c1ccc(cc1)Br)c2cccnc2
- Standard InChI
- InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9+
- Stored Murcko scaffold
- n1cccc(c1)[CH]c2ccccc2
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.
- LOPAC 00563#1192
- 24788162#39320
- Cl.Cl.CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1#153849
- O.Cl.Cl.CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1#155431
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.779
- 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 · Zimelidine dihydrochloride monohydrate