Molecule card · MolClass #16648
1974139
1974139: 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
- 16648
- InChIKey
- FOISYPNWBJFEEO-FOWTUZBSSA-N
- Canonical SMILES
- C4CC(=Cc1ccc(cc1)Cl)C=5Nc2ncnn2C(c3ccc(cc3)Cl)C=5(C4)
- Standard InChI
- InChI=1S/C22H18Cl2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,27)/b16-12+
- Stored Murcko scaffold
- n1cnn2c1NC=3C(=Cc4ccccc4)CCCC3C2c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.234
- 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 · 1974139