Molecule card · MolClass #17870
2061272
2061272: 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
- 17870
- InChIKey
- FRCXPDWDMAYSCE-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1cc(nnc1Cl)Cl
- Standard InChI
- InChI=1S/C5H2Cl2N2O2/c6-3-1-2(5(10)11)4(7)9-8-3/h1H,(H,10,11)
- Stored Murcko scaffold
- n1ncccc1
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.
- NOCAS_M36#2658
- 155164-65-1#4895
- 155164-63-9#5370
- 155164-64-0#6837
- 91626-52-7#6868
- 123-33-1#7427
- 1044584#16638
- 17414030#25675
- 14728127#25687
- 7972504#25803
- 3716843#27556
- 24808610#27654
- 845715#27814
- 842807#29014
- 24784502#39096
- 22409814#39907
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.988 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.977
- 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 · 2061272