Molecule card · MolClass #22891
4551
4551: 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
- 22891
- InChIKey
- XUUKJPBPIUZXMS-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCN(C)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
- Standard InChI
- InChI=1S/C25H27Cl2N5O2/c1-31(2)12-13-32(3)16-17-4-6-18(7-5-17)24(33)29-22-10-8-19(26)14-21(22)25(34)30-23-11-9-20(27)15-28-23/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,33)(H,28,30,34)
- 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
- 77.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.717
- 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 · 4551