Molecule card · MolClass #18225
1364451
1364451: 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
- 18225
- InChIKey
- OCADFSGJIAWSLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1Cl)Cl)N2CCCN(CC2)Cc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C19H19Cl4N3O/c20-14-6-5-13(16(22)11-14)12-25-7-2-8-26(10-9-25)19(27)24-17-4-1-3-15(21)18(17)23/h1,3-6,11H,2,7-10,12H2,(H,24,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCN(Cc3ccccc3)CCC2
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.
- AW 00519#80301
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.745
- 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 · 1364451