Molecule card · MolClass #18644
128
128: 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
- 18644
- InChIKey
- FHGHOJUMTKRSCA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCCNc2ccncc2
- Standard InChI
- InChI=1S/C14H16N2O/c1-12-3-2-4-14(11-12)17-10-9-16-13-5-7-15-8-6-13/h2-8,11H,9-10H2,1H3,(H,15,16)
- Stored Murcko scaffold
- n1ccc(cc1)NCCOc2ccccc2
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.
- 4603#22943
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.58
- 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 · 128