Molecule card · MolClass #16068
3119163
3119163: 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
- 16068
- InChIKey
- DXUULSJEZXVXCA-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c1ccc(CC)cc1c2Nc4ccccc4(Nc23)
- Standard InChI
- InChI=1S/C19H19N3/c1-3-11-22-17-10-9-13(4-2)12-14(17)18-19(22)21-16-8-6-5-7-15(16)20-18/h5-10,12H,3-4,11H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c4ccccc34
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.419
- 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 · 3119163