Molecule card · MolClass #15443
1933243
1933243: 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
- 15443
- InChIKey
- UDHCLLRXVBYLBT-UCXDMDGBSA-N
- Canonical SMILES
- c1ccc(cc1)C=NNc3nncn3(N=Cc2ccccc2)
- Standard InChI
- InChI=1S/C16H14N6/c1-3-7-14(8-4-1)11-17-20-16-21-18-13-22(16)19-12-15-9-5-2-6-10-15/h1-13H,(H,20,21)/b17-11+,19-12+
- Stored Murcko scaffold
- n1nc(NN=Cc2ccccc2)n(N=Cc3ccccc3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.642
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1933243