Molecule card · MolClass #22624
4272
4272: 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
- 22624
- InChIKey
- YCYDZLMSTDWRGZ-UHFFFAOYSA-N
- Canonical SMILES
- NCc2ccc(cc2(CNC(=O)Cc1c(ccc(N)[n+]1([O-]))Cl))Cl
- Standard InChI
- InChI=1S/C15H16Cl2N4O2/c16-11-2-1-9(7-18)10(5-11)8-20-15(22)6-13-12(17)3-4-14(19)21(13)23/h1-5H,6-8,18-19H2,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]Cc2cccc[nH+]2
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.
- 1769#20243
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.057
- 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 · 4272