Molecule card · MolClass #21886
3487
3487: 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
- 21886
- InChIKey
- LJTPXVRRDJMQQT-XMMPIXPASA-N
- Canonical SMILES
- NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CCCC(=O)O)CC3
- Standard InChI
- InChI=1S/C28H38N6O6S/c29-13-10-25(35)32-22-7-3-8-23(18-22)41(39,40)33-24(17-20-5-1-6-21(16-20)27(30)31)28(38)34-14-11-19(12-15-34)4-2-9-26(36)37/h1,3,5-8,16,18-19,24,33H,2,4,9-15,17,29H2,(H3,30,31)(H,32,35)(H,36,37)/t24-/m1/s1
- Stored Murcko scaffold
- S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 217.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 586.705 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.279
- 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 · 3487