Molecule card · MolClass #22525
4171
4171: 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
- 22525
- InChIKey
- WMZPDXMBUBVDFT-XXBBOMHZSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(C)O)C(=O)NC(CC)C(=O)O
- Standard InChI
- InChI=1S/C27H43N5O9/c1-5-14(3)21(25(38)29-18(6-2)27(40)41)31-26(39)22(15(4)33)32-24(37)19(9-7-8-12-28)30-23(36)17-13-16(34)10-11-20(17)35/h10-11,13-15,18-19,21-22,33-35H,5-9,12,28H2,1-4H3,(H,29,38)(H,30,36)(H,31,39)(H,32,37)(H,40,41)/t14?,15-,18?,19+,21+,22+/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
- 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
- 240.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 581.659 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.906
- 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 · 4171