Molecule card · MolClass #16670
1934773
1934773: 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
- 16670
- InChIKey
- COWZMEDQZGLUBZ-ZSOIEALJSA-N
- Canonical SMILES
- O=C3NC(=NNc1ccccc1)SC3(=Cc2ccc(cc2Cl)Cl)
- Standard InChI
- InChI=1S/C16H11Cl2N3OS/c17-11-7-6-10(13(18)9-11)8-14-15(22)19-16(23-14)21-20-12-4-2-1-3-5-12/h1-9,20H,(H,19,21,22)/b14-8-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2SC([CH]N2)=Cc3ccccc3
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.
- 1916763#12914
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.202
- 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 · 1934773