Molecule card · MolClass #3800
109621-21-8
109621-21-8: 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
- 3800
- InChIKey
- UKKKOBSSKOOUTF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(CSCC(c1ccccc1)Br)NC(C)=O
- Standard InChI
- InChI=1S/C14H18BrNO3S/c1-10(17)16-13(14(18)19-2)9-20-8-12(15)11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.97
- 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 · 109621-21-8