Molecule card · MolClass #16589
1940200
1940200: 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
- 16589
- InChIKey
- DONRNIKEVFLMJF-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCC3(CCC#N)(c1ccccc1C2NCCCC23)
- Standard InChI
- InChI=1S/C18H15N3/c19-11-4-9-18(10-5-12-20)15-7-2-1-6-14(15)17-16(18)8-3-13-21-17/h1-3,6-8,13H,4-5,9-10H2
- Stored Murcko scaffold
- n1cccc2c1-c3ccccc3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.628
- 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 · 1940200