Molecule card · MolClass #18090
1941273
1941273: 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
- 18090
- InChIKey
- XGKYUPCIFJPQSM-MDZDMXLPSA-N
- Canonical SMILES
- O=C(C=CNc1cccc(c1Cl)Cl)c2ccccc2
- Standard InChI
- InChI=1S/C15H11Cl2NO/c16-12-7-4-8-13(15(12)17)18-10-9-14(19)11-5-2-1-3-6-11/h1-10,18H/b10-9+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=CNc2ccccc2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.105
- 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 · 1941273