Molecule card · MolClass #16666
1232613
1232613: 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
- 16666
- InChIKey
- DWMPQOULYZFNIO-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC4CCc1ccccc1C4(NN3(Cc2ccc(c(c2)Cl)Cl))
- Standard InChI
- InChI=1S/C19H14Cl2N2O/c20-16-8-5-12(9-17(16)21)11-23-18(24)10-14-7-6-13-3-1-2-4-15(13)19(14)22-23/h1-5,8-10H,6-7,11H2
- Stored Murcko scaffold
- N1=C2c3ccccc3CCC2=C[CH]N1Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 1232613