Molecule card · MolClass #21751
3345
3345: 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
- 21751
- InChIKey
- DZESXFZAOQEIBS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)CN4CCCC4
- Standard InChI
- InChI=1S/C24H22Cl2N4O2/c25-18-7-9-21(20(13-18)24(32)29-22-10-8-19(26)14-27-22)28-23(31)17-5-3-16(4-6-17)15-30-11-1-2-12-30/h3-10,13-14H,1-2,11-12,15H2,(H,28,31)(H,27,29,32)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.37
- 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 · 3345