Molecule card · MolClass #15066
1912109
1912109: 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
- 15066
- InChIKey
- BNLHHQMPFAULMZ-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(c1ccc(c(c1)Cl)Cl)n3ncnc3(n2)
- Standard InChI
- InChI=1S/C11H6Cl2N4/c12-8-2-1-7(5-9(8)13)10-3-4-14-11-15-6-16-17(10)11/h1-6H
- Stored Murcko scaffold
- n1cnn2c1nccc2-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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.098 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.725
- 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 · 1912109