Molecule card · MolClass #23789
ZINC27055662
ZINC27055662: 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
- ZINC27055662Metabolite Likeness · compound_name
- MolClass ID
- 23789
- InChIKey
- AAQMREIAAUBGPV-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2=CC(=CN(CCS(=O)(=O)c1ccc(cc1)Br)C2(=O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12BrN3O6S/c15-9-1-3-11(4-2-9)25(23,24)6-5-17-8-10(18(21)22)7-12(13(16)19)14(17)20/h1-4,7-8H,5-6H2,(H2,16,19)
- Stored Murcko scaffold
- S(c1ccccc1)CCN2[CH]C=CC=C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.546
- 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 · ZINC27055662