Molecule card · MolClass #21895
3496
3496: 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
- 21895
- InChIKey
- FUQONMJFVAJGKD-UCLAIMLFSA-N
- Canonical SMILES
- CCCS(=O)(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(cc1)C(=N)N
- Standard InChI
- InChI=1S/C22H36N6O5S/c1-4-12-34(32,33)28-19(14(3)5-2)22(31)27-17(10-11-18(23)29)21(30)26-13-15-6-8-16(9-7-15)20(24)25/h6-9,14,17,19,28H,4-5,10-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31)/t14-,17-,19+/m0/s1
- Stored Murcko scaffold
- c1ccccc1
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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 205.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.625 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.821
- 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 · 3496