Molecule card · MolClass #16510
1983923
1983923: 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
- 16510
- InChIKey
- FJKUUIRZBHTMAQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(CC(C1Cl)Cl)c2ccccc2
- Standard InChI
- InChI=1S/C11H6Cl2O2/c12-8-6-9(15-11(14)10(8)13)7-4-2-1-3-5-7/h1-6H
- Stored Murcko scaffold
- O1[CH]C=CC=C1c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.07 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.315
- 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 · 1983923