Molecule card · MolClass #16001
1662178
1662178: 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
- 16001
- InChIKey
- QWZCISLHXBQCFX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NCCN1CCn2c3ccccc3(nc12)
- Standard InChI
- InChI=1S/C15H22N4/c1-15(2,3)16-8-9-18-10-11-19-13-7-5-4-6-12(13)17-14(18)19/h4-7,16H,8-11H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1NCC3
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.
- 24783984#44700
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 33.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.738
- 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 · 1662178