Molecule card · MolClass #24467
1699-1961
1699-1961: 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
- 1699-1961Compound aggregation · compound_name
- MolClass ID
- 24467
- InChIKey
- DDQQTDUTEJRPLM-CAOOACKPSA-N
- Canonical SMILES
- Oc2ccc(cc2(C=NNC(=O)c1cccc(c1)Cl))Br
- Standard InChI
- InChI=1S/C14H10BrClN2O2/c15-11-4-5-13(19)10(6-11)8-17-18-14(20)9-2-1-3-12(16)7-9/h1-8,19H,(H,18,20)/b17-8+
- 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
- 353.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.008
- 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 · 1699-1961