Molecule card · MolClass #23950
HMDB00793
HMDB00793: 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
- HMDB00793Metabolite Likeness · compound_name
- MolClass ID
- 23950
- InChIKey
- VSWSDTLXDWESGZ-AWEZNQCLSA-N
- Canonical SMILES
- Oc1ccc(cc1)Oc2ccc(cc2)CC(NI)C(=O)O
- Standard InChI
- InChI=1S/C15H14INO4/c16-17-14(15(19)20)9-10-1-5-12(6-2-10)21-13-7-3-11(18)4-8-13/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1
- Stored Murcko scaffold
- O(c1ccccc1)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 00716#121
- LOPAC 00720#161
- LOPAC 01079#783
- Liothyronine#1360
- Fenoprofen calcium salt dihydrate#1421
- Tiratricol, 3,3',5-triiodothyroacetic acid#1511
- Thyroxine (L)#1565
- FENOPROFEN#2248
- 71708-92-4#2464
- 135673-14-2#2823
- 98911-08-1#3362
- 6312-87-4#3504
- 172374-60-6#3506
- 172374-59-3#3753
- 39501-62-7#3887
- 98911-07-0#4021
- 28434-86-8#4093
- 6264-66-0#4194
- 101-84-8#4384
- 105801-28-3#4715
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.168
- 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 · HMDB00793