Molecule card · MolClass #21494
3076
3076: 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
- 21494
- InChIKey
- POSTYOWAJZBEMF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2ccnn2(C(=O)c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C12H9ClN2O3/c1-18-12(17)10-6-7-14-15(10)11(16)8-2-4-9(13)5-3-8/h2-7H,1H3
- Stored Murcko scaffold
- n1cccn1[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.647
- 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 · 3076