Molecule card · MolClass #15088
1982921
1982921: 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
- 15088
- InChIKey
- WUWFLGDJPVAKLR-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CC1)(c3nnnn3(c2cccc(c2)Cl))N(C)C
- Standard InChI
- InChI=1S/C16H22ClN5/c1-12-7-9-16(10-8-12,21(2)3)15-18-19-20-22(15)14-6-4-5-13(17)11-14/h4-6,11-12H,7-10H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3CCCCC3
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.
- ZINC22438371#23595
- 7966931#29083
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.712
- 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 · 1982921