Molecule card · MolClass #18240
3027317
3027317: 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
- 18240
- InChIKey
- WGGOWGCKWYSHCV-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCn2cc(c1ccccc12)C3CC(=NNC3(=O))c4ccccc4
- Standard InChI
- InChI=1S/C21H18N4O/c22-11-6-12-25-14-18(16-9-4-5-10-20(16)25)17-13-19(23-24-21(17)26)15-7-2-1-3-8-15/h1-5,7-10,14,17H,6,12-13H2,(H,24,26)
- Stored Murcko scaffold
- N=1N[CH]C(c2c[nH]c3ccccc32)CC1c4ccccc4
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.
- 24787460#49674
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 70.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.708
- 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 · 3027317