Molecule card · MolClass #23350
5033
5033: 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
- 23350
- InChIKey
- Not recorded
- Canonical SMILES
- CC(=O)OCCC1CCN(CC1)C(=O)C(Cc2nc3ccccc3([nH]2))NS(=O)(=O)c5cccc4CC(C)(C)CNc45
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 581.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.988
- 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 · 5033