Molecule card · MolClass #11378
1913393
1913393: 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
- 11378
- InChIKey
- URBKLXNUNAPKRD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NC(Nc1ccc(cc1)Br)=S)C(Cl)(Cl)Cl)c2ccco2
- Standard InChI
- InChI=1S/C14H11BrCl3N3O2S/c15-8-3-5-9(6-4-8)19-13(24)21-12(14(16,17)18)20-11(22)10-2-1-7-23-10/h1-7,12H,(H,20,22)(H2,19,21,24)
- Stored Murcko scaffold
- o1cccc1[CH]NCN[CH]Nc2ccccc2
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.
- 1913392#11377
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.585 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.304
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913393