Molecule card · MolClass #21891
3492
3492: 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
- 21891
- InChIKey
- JINHXQDDSOFEQJ-BDPMCISCSA-N
- Canonical SMILES
- NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCC(C3)C(N)=O
- Standard InChI
- InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m1/s1
- Stored Murcko scaffold
- S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 222.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 543.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.738
- 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 · 3492