Molecule card · MolClass #22318
3952
3952: 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
- 22318
- InChIKey
- TUWZVCKUYHWNBJ-UHFFFAOYSA-N
- Canonical SMILES
- NC(C(=O)N2CCCC2(C(=O)NCC1CCCCC1))C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C27H35N3O2/c28-25(24(21-13-6-2-7-14-21)22-15-8-3-9-16-22)27(32)30-18-10-17-23(30)26(31)29-19-20-11-4-1-5-12-20/h2-3,6-9,13-16,20,23-25H,1,4-5,10-12,17-19,28H2,(H,29,31)
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)C[CH]N3CCCC3[CH]NCC4CCCCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.435
- 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 · 3952