Molecule card · MolClass #3645
42522-72-5
42522-72-5: 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
- MolClass ID
- 3645
- InChIKey
- AZSUKAMNDDZPEE-UHFFFAOYSA-N
- Canonical SMILES
- Oc5c(cc4c(Oc1c(cc(c(O)c1Br)Br)C34(OS(=O)(=O)c2ccccc23))c5Br)Br
- Standard InChI
- InChI=1S/C19H8Br4O6S/c20-10-5-8-17(13(22)15(10)24)28-18-9(6-11(21)16(25)14(18)23)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,24-25H
- Stored Murcko scaffold
- O1Sc2ccccc2C13c4ccccc4Oc5ccccc53
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 101.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 683.944 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.653
- 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 · 42522-72-5