Molecule card · MolClass #22514
4158
4158: 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
- 22514
- InChIKey
- ASVIQZXHBYTRED-DJNXLDHESA-N
- Canonical SMILES
- NC(=N)NCCCC(C=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)NCc1ccccc1
- Standard InChI
- InChI=1S/C22H36N10O4/c23-20(24)27-10-4-8-16(14-33)31-18(34)13-29-19(35)17(9-5-11-28-21(25)26)32-22(36)30-12-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,29,35)(H,31,34)(H4,23,24,27)(H4,25,26,28)(H2,30,32,36)/t16?,17-/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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 21
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 242.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 504.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.609
- 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 · 4158