Molecule card · MolClass #18897
384
384: 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
- 18897
- InChIKey
- HJSYSUWMWUUCEF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)Cc2ccc(cc2)OCc3ccccc3
- Standard InChI
- InChI=1S/C20H19NO/c21-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)22-15-18-4-2-1-3-5-18/h1-13H,14-15,21H2
- Stored Murcko scaffold
- O(c1ccc(cc1)Cc2ccccc2)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.796
- 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 · 384