Molecule card · MolClass #22722
4373
4373: 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
- 22722
- InChIKey
- GTIRMLVJYUTYOD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc(c1)OCCCN)NS(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C16H20N2O3S/c1-13-10-14(12-15(11-13)21-9-5-8-17)18-22(19,20)16-6-3-2-4-7-16/h2-4,6-7,10-12,18H,5,8-9,17H2,1H3
- Stored Murcko scaffold
- S(Nc1ccccc1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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.
Thrombin Molecule Binding
Dataset #14 · 4373