Molecule card · MolClass #20013
1529
1529: 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
- 20013
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(NCC1CCc2n[nH]cc2(C1))C5CCCN5(C(=O)C(CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]cc2c1CCC(CN[CH]C3N([CH]C(NSCc4ccccc4)CC5CCCCC5)CCC3)C2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 555.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.466
- 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 · 1529