Molecule card · MolClass #18439
1931346
1931346: 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
- 18439
- InChIKey
- MOYJXVBNCGHPFA-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(C#N)=C1CCCc2ccccc2(N1)
- Standard InChI
- InChI=1S/C13H11N3/c14-8-11(9-15)13-7-3-5-10-4-1-2-6-12(10)16-13/h1-2,4,6,16H,3,5,7H2
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]CCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.714
- 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 · 1931346