Molecule card · MolClass #22528
4174
4174: 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
- 22528
- InChIKey
- KRASDEPNXPJZHA-OKHVFOAWSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(CC(N)=O)C(=O)NC(CC)C(=O)O
- Standard InChI
- InChI=1S/C27H42N6O9/c1-4-14(3)22(26(40)32-19(13-21(29)36)25(39)30-17(5-2)27(41)42)33-24(38)18(8-6-7-11-28)31-23(37)16-12-15(34)9-10-20(16)35/h9-10,12,14,17-19,22,34-35H,4-8,11,13,28H2,1-3H3,(H2,29,36)(H,30,39)(H,31,37)(H,32,40)(H,33,38)(H,41,42)/t14?,17?,18-,19-,22-/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
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 22
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 263.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 594.658 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.845
- 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 · 4174