Molecule card · MolClass #23496
ZINC11725233
ZINC11725233: 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
- ZINC11725233Metabolite Likeness · compound_name
- MolClass ID
- 23496
- InChIKey
- GLFKBPGVYPEPJM-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(CNc1ccc(cc1Br)Br)N=C2N3(C=CS2)
- Standard InChI
- InChI=1S/C13H9Br2N3OS/c14-8-1-2-11(10(15)5-8)16-7-9-6-12(19)18-3-4-20-13(18)17-9/h1-6,16H,7H2
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]C=C1CNc3ccccc3
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.
- 22410302#44464
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.104 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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.
Metabolite Likeness
Dataset #15 · ZINC11725233