Molecule card · MolClass #1603
Ranitidine hydrochloride
Ranitidine hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Ranitidine hydrochlorideFlucanozole Synergizer · compound_name855870Mitochondrial Fusion · compound_name
- MolClass ID
- 1603
- InChIKey
- VMXUWOKSQNHOCA-LCYFTJDESA-N
- Canonical SMILES
- CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
- Standard InChI
- InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9-
- Stored Murcko scaffold
- o1cccc1
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 00148#994
- Nitrofural#1699
- NITROFURAZONE#2241
- NOCAS_M453#2406
- 98-00-0#2417
- 3695-86-1#2602
- 56656-97-4#2647
- 625-86-5#2962
- 112654-68-9#4262
- 620-02-0#4506
- 88-14-2#4516
- 623-30-3#4693
- 13088-34-1#4975
- 108-31-6#5225
- 1192-62-7#5301
- 67-47-0#5386
- 623-17-6#5532
- 623-15-4#5697
- 31555-54-1#6284
- 534-22-5#6444
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.282
- 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 · Ranitidine hydrochloride
Ames Categorization
Dataset #6 · 66357-59-3
Mitochondrial Fusion
Dataset #19 · 855870