Molecule card · MolClass #19601
1112
1112: 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
- 19601
- InChIKey
- FIIIPMFKPDSIJO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)C(C)NC(=O)CNC(=O)Nc2ccc(cc2)C(=N)N
- Standard InChI
- InChI=1S/C20H24N6O3/c1-12(14-3-7-16(8-4-14)25-13(2)27)24-18(28)11-23-20(29)26-17-9-5-15(6-10-17)19(21)22/h3-10,12H,11H2,1-2H3,(H3,21,22)(H,24,28)(H,25,27)(H2,23,26,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC[CH]NCc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.444 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 · 1112