Molecule card · MolClass #23982
HMDB01189
HMDB01189: 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
- HMDB01189Metabolite Likeness · compound_name
- MolClass ID
- 23982
- InChIKey
- WETXYFNVBDLWIW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2cc(O)c(O)cc2(C1)
- Standard InChI
- InChI=1S/C10H13NO2/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11/h4-5,12-13H,2-3,6H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)CNCC2
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 00040#280
- Salsolinol hydrobromide#1572
- Debrisoquin sulfate#1633
- Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride#1731
- 37597-20-9#2870
- 91-21-4#6767
- 6604742#9781
- 3187210#14326
- 1543973#16551
- ZINC20398300#23740
- HMDB05199#24161
- HMDB06468#24193
- 24827139#27878
- 3712125#29755
- 24804424#30019
- 22411850#35806
- 850378#37508
- 842954#38761
- 864779#42309
- Br.CC1NCCc2cc(O)c(O)cc12#155309
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.968
- 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.
Metabolite Likeness
Dataset #15 · HMDB01189