Molecule card · MolClass #24418
2108-1341
2108-1341: 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
- 2108-1341Compound aggregation · compound_name
- MolClass ID
- 24418
- InChIKey
- XNJXJYNFPJMVNF-CNHKJKLMSA-N
- Canonical SMILES
- Oc2ccc(cc2(C=NNC(=O)c1ccc(cc1Cl)Cl))Br
- Standard InChI
- InChI=1S/C14H9BrCl2N2O2/c15-9-1-4-13(20)8(5-9)7-18-19-14(21)11-3-2-10(16)6-12(11)17/h1-7,20H,(H,19,21)/b18-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.043 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.63
- 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 · 2108-1341