Molecule card · MolClass #20725
2273
2273: 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
- 20725
- InChIKey
- MHWKVPDWVONOAC-BFAZUBGTSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)O
- Standard InChI
- InChI=1S/C30H41N5O8/c1-3-18(2)26(30(43)34-23(28(41)32-17-25(38)39)15-19-9-5-4-6-10-19)35-29(42)22(11-7-8-14-31)33-27(40)21-16-20(36)12-13-24(21)37/h4-6,9-10,12-13,16,18,22-23,26,36-37H,3,7-8,11,14-15,17,31H2,1-2H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,38,39)/t18?,22-,23-,26-/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
- 21
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 220.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 599.676 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.327
- 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 · 2273