Molecule card · MolClass #18901
388
388: 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
- 18901
- InChIKey
- XWCSIGQZHJLAFA-BCIMBQBUSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(C(C)O)C(=O)O
- Standard InChI
- InChI=1S/C32H45N5O9/c1-4-18(2)26(36-29(42)23(12-8-9-15-33)34-28(41)22-17-21(39)13-14-25(22)40)31(44)35-24(16-20-10-6-5-7-11-20)30(43)37-27(19(3)38)32(45)46/h5-7,10-11,13-14,17-19,23-24,26-27,38-40H,4,8-9,12,15-16,33H2,1-3H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,45,46)/t18?,19?,23-,24-,26-,27-/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
- 14
- 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
- 240.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 643.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.181
- 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 · 388