Molecule card · MolClass #16739
3021382
3021382: 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
- 16739
- InChIKey
- SSXFTSIOKPEQLA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2c1ccccc1n3cc(nc23)c4ccccc4
- Standard InChI
- InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2
- Stored Murcko scaffold
- n1c(cn2c1[nH]c3ccccc32)-c4ccccc4
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.
- 3117798#16533
- ZINC05285315#23670
- CCC(=O)c1n2c3ccccc3N(C)c2nc1c1ccccc1#152467
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
- 22.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.648
- 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 · 3021382