Molecule card · MolClass #16059
3043369
3043369: 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
- 16059
- InChIKey
- ZSSLWKYJESFQMN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2nnn(n2)C3CNc4ccccc4(C3)
- Standard InChI
- InChI=1S/C16H11N5/c1-2-6-12(7-3-1)16-18-20-21(19-16)14-10-13-8-4-5-9-15(13)17-11-14/h1-11H
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)-c3cnc4ccccc4c3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.293
- 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 · 3043369