Molecule card · MolClass #17418
1694512
1694512: 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
- 17418
- InChIKey
- HWBNXFANYCASSK-UHFFFAOYSA-N
- Canonical SMILES
- c1coc(c1)CNc2nc(nc(n2)Cl)Cl
- Standard InChI
- InChI=1S/C8H6Cl2N4O/c9-6-12-7(10)14-8(13-6)11-4-5-2-1-3-15-5/h1-3H,4H2,(H,11,12,13,14)
- Stored Murcko scaffold
- n1cnc(nc1)NCc2occc2
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.066 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.32
- 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 · 1694512