Molecule card · MolClass #19554
1065
1065: 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
- 19554
- InChIKey
- HYMBNJLIOKCBPW-WNJJXGMVSA-N
- Canonical SMILES
- COc1ccc(cc1)CC(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
- Standard InChI
- InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)20-29(31(38)36-17-13-23(11-15-32)14-18-36)35-42(39,40)30-21-33-16-12-28(30)34-26(22-37)19-24-5-3-2-4-6-24/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(H,33,34)/t26-,29-/m0/s1
- Stored Murcko scaffold
- n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 598.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.243
- 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 · 1065