Molecule card · MolClass #18468
1712053
1712053: 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
- 18468
- InChIKey
- AGGXFUGWMPXGJN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(nn1c2ccc(cc2Cl)Cl)C(=O)Nc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H11Cl3N4O/c1-9-20-15(16(24)21-12-5-2-10(17)3-6-12)22-23(9)14-7-4-11(18)8-13(14)19/h2-8H,1H3,(H,21,24)
- Stored Murcko scaffold
- n1cn(nc1[CH]Nc2ccccc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.644 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.772
- 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 · 1712053