Molecule card · MolClass #14809
1909585
1909585: 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
- 14809
- InChIKey
- HRQWGTSJGZAKCY-VOTSOKGWSA-N
- Canonical SMILES
- Cc2nnc(nc2(C=CNOCc1cccc(c1Cl)Cl))SC
- Standard InChI
- InChI=1S/C14H14Cl2N4OS/c1-9-12(18-14(22-2)20-19-9)6-7-17-21-8-10-4-3-5-11(15)13(10)16/h3-7,17H,8H2,1-2H3/b7-6+
- Stored Murcko scaffold
- n1ncc(nc1)C=CNOCc2ccccc2
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.
- 24819626#29047
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.666
- 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 · 1909585