Molecule card · MolClass #24336
0350-0137
0350-0137: 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
- Imported compound names
- 0350-0137Compound aggregation · compound_name
- MolClass ID
- 24336
- InChIKey
- BFTRWEAEANFJBK-PQMZBUNGSA-N
- Canonical SMILES
- Oc2ccccc2(C=NN=CC=Cc1ccccc1)
- Standard InChI
- InChI=1S/C16H14N2O/c19-16-11-5-4-10-15(16)13-18-17-12-6-9-14-7-2-1-3-8-14/h1-13,19H/b9-6+,17-12+,18-13+
- Stored Murcko scaffold
- N(N=Cc1ccccc1)=CC=Cc2ccccc2
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
- 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
- 44.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.602
- 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.
Compound aggregation
Dataset #16 · 0350-0137