Molecule card · MolClass #24982
C466-0109
C466-0109: 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
- Imported compound names
- C466-0109Compound aggregation · compound_name
- MolClass ID
- 24982
- InChIKey
- UJAGDNHRYPBPLC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3N4CCCC4(C(=O)N3(c2ccc(c(c2)Cl)Cl))
- Standard InChI
- InChI=1S/C19H18Cl2N2O2/c1-25-14-7-4-12(5-8-14)18-22-10-2-3-17(22)19(24)23(18)13-6-9-15(20)16(21)11-13/h4-9,11,17-18H,2-3,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3N(CCC3)C2c4ccccc4
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.451
- 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.
Compound aggregation
Dataset #16 · C466-0109