Molecule card · MolClass #21900
3501
3501: 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
- 21900
- InChIKey
- NSMOXTOTOBJJAJ-ISTRZQFTSA-N
- Canonical SMILES
- CCCS(=O)(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)NCc1ccc(cc1)C(=N)N
- Standard InChI
- InChI=1S/C20H32N6O6S/c1-3-10-33(31,32)26-17(12(2)27)20(30)25-15(8-9-16(21)28)19(29)24-11-13-4-6-14(7-5-13)18(22)23/h4-7,12,15,17,26-27H,3,8-11H2,1-2H3,(H2,21,28)(H3,22,23)(H,24,29)(H,25,30)/t12-,15+,17-/m1/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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 225.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.075
- 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 · 3501