Molecule card · MolClass #22051
3660
3660: 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
- 22051
- InChIKey
- CHBFHEBRWVVMTQ-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)N1CCc2ccc(cc2(C1))OCC3CCNCC3
- Standard InChI
- InChI=1S/C16H24N4O/c17-16(18)20-8-5-13-1-2-15(9-14(13)10-20)21-11-12-3-6-19-7-4-12/h1-2,9,12,19H,3-8,10-11H2,(H3,17,18)
- Stored Murcko scaffold
- O(c1ccc2c(c1)CNCC2)CC3CCNCC3
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.
- 3590#21984
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.323
- 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 · 3660