Molecule card · MolClass #21833
3432
3432: 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
- 21833
- InChIKey
- NCOKDWPQUADBOP-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3C=C(C(=O)Nc1ccccc1)C(=O)Oc3(c2)
- Standard InChI
- InChI=1S/C17H13NO4/c1-21-13-8-7-11-9-14(17(20)22-15(11)10-13)16(19)18-12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)
- Stored Murcko scaffold
- O1[CH]C([CH]Nc2ccccc2)=Cc3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.578
- 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 · 3432