Molecule card · MolClass #24404
4449-1925
4449-1925: 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
- 4449-1925Compound aggregation · compound_name
- MolClass ID
- 24404
- InChIKey
- AHGKQJOBGXUHFF-IZZDOVSWSA-N
- Canonical SMILES
- O=C3NC(=O)C(=Cc1cc(c(o1)Sc2ccc(cc2)Cl)Br)N3
- Standard InChI
- InChI=1S/C14H8BrClN2O3S/c15-10-5-8(6-11-12(19)18-14(20)17-11)21-13(10)22-9-3-1-7(16)2-4-9/h1-6H,(H2,17,18,19,20)/b11-6+
- Stored Murcko scaffold
- o1c(Sc2ccccc2)ccc1C=C3[CH]N[CH]N3
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.
No other molecules currently have this stored 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.648 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.787
- 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 · 4449-1925