Molecule card · MolClass #20711
2259
2259: 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
- 20711
- InChIKey
- DMOXUYVVXRBDAT-RQJXPXSNSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)O
- Standard InChI
- InChI=1S/C34H49N5O8/c1-5-21(4)29(39-31(43)25(13-9-10-16-35)36-30(42)24-19-23(40)14-15-28(24)41)33(45)37-26(18-22-11-7-6-8-12-22)32(44)38-27(34(46)47)17-20(2)3/h6-8,11-12,14-15,19-21,25-27,29,40-41H,5,9-10,13,16-18,35H2,1-4H3,(H,36,42)(H,37,45)(H,38,44)(H,39,43)(H,46,47)/t21?,25-,26-,27+,29-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 23
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 220.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 655.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.288
- 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 · 2259