Molecule card · MolClass #22302
3935
3935: 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
- 22302
- InChIKey
- UMYMOQPIWBCKBE-UHFFFAOYSA-N
- Canonical SMILES
- NC(=N)NCCOC(=O)C1=Cc2cc(ccc2(OC1(=O)))CCl
- Standard InChI
- InChI=1S/C14H14ClN3O4/c15-7-8-1-2-11-9(5-8)6-10(13(20)22-11)12(19)21-4-3-18-14(16)17/h1-2,5-6H,3-4,7H2,(H4,16,17,18)
- Stored Murcko scaffold
- O1[CH]C=Cc2ccccc12
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.
- LOPAC 00840#284
- LOPAC 01095#797
- coumarin#1231
- 3-Acetamidocoumarin#1305
- 3-Acetylcoumarin#1894
- Scopoletin#1897
- Esculetin#1908
- Hymecromone#1979
- PRENYLETIN#2162
- FRAXIDIN METHYL ETHER#2169
- HERNIARIN#2191
- OSTHOL#2201
- CITROPTEN#2256
- 3-HYDROXYCOUMARIN#2308
- 2107-76-8#2793
- 26093-31-2#3023
- 91-44-1#3660
- 92-48-8#3769
- 35231-44-8#3869
- 41934-47-8#6021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.698
- 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 · 3935