Molecule card · MolClass #16098
1716977
1716977: 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
- 16098
- InChIKey
- QZCXHMSVCKOSKJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c3cc(C)c(C#N)c4nc2ccccc2n34
- Standard InChI
- InChI=1S/C19H20N4/c1-13-7-9-22(10-8-13)18-11-14(2)15(12-20)19-21-16-5-3-4-6-17(16)23(18)19/h3-6,11,13H,7-10H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1cccc3N4CCCCC4
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.
- 14741150#46994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.077
- 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 · 1716977