Molecule card · MolClass #23224
4901
4901: 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
- 23224
- InChIKey
- MNCTYOZUGJEKBK-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(C)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
- Standard InChI
- InChI=1S/C24H24Cl2N4O3/c1-30(11-12-33-2)15-16-3-5-17(6-4-16)23(31)28-21-9-7-18(25)13-20(21)24(32)29-22-10-8-19(26)14-27-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,28,31)(H,27,29,32)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2ccccc2N[CH]c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.674
- 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 · 4901