Molecule card · MolClass #20750
2300
2300: 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
- 20750
- InChIKey
- NNURVGMTUXZNGM-PYVUXYJZSA-N
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)O
- Standard InChI
- InChI=1S/C33H46N6O9/c1-3-19(2)28(39-30(44)23(11-7-8-16-34)36-29(43)22-18-21(40)12-14-26(22)41)32(46)38-25(17-20-9-5-4-6-10-20)31(45)37-24(33(47)48)13-15-27(35)42/h4-6,9-10,12,14,18-19,23-25,28,40-41H,3,7-8,11,13,15-17,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,45)(H,38,46)(H,39,44)(H,47,48)/t19?,23-,24-,25-,28-/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
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 24
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 263.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 670.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.4
- 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 · 2300