Molecule card · MolClass #4147
64811-02-5
64811-02-5: 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
- 4147
- InChIKey
- VEJQBCHNVXFPNO-UHFFFAOYSA-N
- Canonical SMILES
- OS(=O)(=O)Oc2c1ccccc1c3ccc4cccc5ccc2c3c45
- Standard InChI
- InChI=1S/C20H12O4S/c21-25(22,23)24-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H,(H,21,22,23)
- Stored Murcko scaffold
- c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
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.
- 13345-23-8#2715
- 4514-19-6#2887
- 68041-18-9#2920
- 16757-81-6#3043
- 29852-26-4#3046
- 64810-99-7#3165
- 13345-21-6#3187
- 63785-41-1#3288
- 49852-85-9#3687
- 94500-44-4#3699
- 42286-46-4#3739
- 31647-36-6#3829
- 94500-53-5#3866
- 65199-11-3#3994
- 63041-77-0#4061
- 13345-26-1#4169
- 2381-39-7#4308
- 16757-83-8#4339
- 86803-19-2#4388
- 94500-54-6#4416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.16
- 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 · 64811-02-5