Molecule card · MolClass #2037
Zalcitabine
Zalcitabine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ZalcitabineFlucanozole Synergizer · compound_nameZalcitabineBlood Brain Barrier · compound_name24066P.falciparum Sensitivity · compound_name103223943Liver Toxcicity · compound_name
- MolClass ID
- 2037
- InChIKey
- WREGKURFCTUGRC-POYBYMJQSA-N
- Canonical SMILES
- NC=1C=CN(C(=O)N=1)C2CCC(CO)O2
- Standard InChI
- InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCCC2
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 00475#195
- LOPAC 00787#270
- LOPAC 00842#314
- 39638-73-8#2722
- 611-53-0#3253
- 90301-75-0#3746
- NOCAS_M372#4321
- 52278-77-0#6380
- 52278-77-0#8166
- 39638-73-8#8515
- 69-74-9#9048
- Cytarabine#9175
- 11957485#9486
- 1006#11879
- 1000134#17311
- ZINC22058336#23920
- HMDB02224#24057
- 103724218#25173
- 855585#31657
- CCC1=CN(C2OCC(O)C2CO)C(=O)N=C1O#151929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.991
- 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 · Zalcitabine
Blood Brain Barrier
Dataset #7 · Zalcitabine
P.falciparum Sensitivity
Dataset #8 · 24066
Liver Toxcicity
Dataset #17 · 103223943