Molecule card · MolClass #21594
3177
3177: 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
- 21594
- InChIKey
- LCZHEVMEFIWLIR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C(=O)Nc1ccc(cc1)C(=N)N)c2(O)
- Standard InChI
- InChI=1S/C15H15N3O2/c1-9-3-2-4-12(13(9)19)15(20)18-11-7-5-10(6-8-11)14(16)17/h2-8,19H,1H3,(H3,16,17)(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.852
- 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 · 3177