Molecule card · MolClass #21135
2707
2707: 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
- 21135
- InChIKey
- UMOBBFIXDWSJPG-UHFFFAOYSA-N
- Canonical SMILES
- C=C2CCC(c1ccc(cc1)CNC(N)=N)C(=O)O2
- Standard InChI
- InChI=1S/C14H17N3O2/c1-9-2-7-12(13(18)19-9)11-5-3-10(4-6-11)8-17-14(15)16/h3-6,12H,1-2,7-8H2,(H4,15,16,17)
- Stored Murcko scaffold
- O1[CH]CCC([CH]1)c2ccccc2
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.
- 1254#19743
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.733
- 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 · 2707