Molecule card · MolClass #19580
1091
1091: 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
- 19580
- InChIKey
- UYIHVHCOHHJMEV-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C15H21ClN4O4/c16-12-8-11(14(21)20-2-6-22-7-3-20)9-13(10-12)23-4-1-5-24-19-15(17)18/h8-10H,1-7H2,(H4,17,18,19)
- Stored Murcko scaffold
- O1CCN([CH]c2ccccc2)CC1
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.
- 3966-2781#24918
- COc1ccc(C(=O)N2CCOCC2)c(OC)c1#153566
- COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC#155979
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 1091