Molecule card · MolClass #5065
32534-81-9
32534-81-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 36159HSP90 PPI Inhibition · compound_name
- MolClass ID
- 5065
- InChIKey
- WHPVYXDFIXRKLN-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(Oc1cc(c(cc1Br)Br)Br)c(cc2Br)Br
- Standard InChI
- InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
- 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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 564.686 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.493
- 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.
Toxicity Benchmark
Dataset #5 · 32534-81-9
HSP90 PPI Inhibition
Dataset #9 · 36159