Molecule card · MolClass #18311
3119875
3119875: 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
- 18311
- InChIKey
- UNODRHFHCSHSEB-UHFFFAOYSA-N
- Canonical SMILES
- CC=2[N+]([O-])=C(c1ccc(cc1)Cl)C(C)(C)[N+]=2([O-])
- Standard InChI
- InChI=1S/C12H13ClN2O2/c1-8-14(16)11(12(2,3)15(8)17)9-4-6-10(13)7-5-9/h4-7H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=[NH+]C=[NH+]C2
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.
- 22404162#35821
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
- 52.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.896
- 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 · 3119875