Molecule card · MolClass #20367
1896
1896: 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
- 20367
- InChIKey
- SKYPFUKXJFBSJN-ULQDDVLXSA-N
- Canonical SMILES
- CC(C)CC(NC(C)=O)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)c1nccs1
- Standard InChI
- InChI=1S/C22H37N7O4S/c1-12(2)11-16(27-14(5)30)19(32)29-17(13(3)4)20(33)28-15(7-6-8-26-22(23)24)18(31)21-25-9-10-34-21/h9-10,12-13,15-17H,6-8,11H2,1-5H3,(H,27,30)(H,28,33)(H,29,32)(H4,23,24,26)/t15-,16-,17-/m0/s1
- Stored Murcko scaffold
- n1cscc1
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 18
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 207.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.188
- 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 · 1896