Molecule card · MolClass #81400
SPB 04446
SPB 04446: 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
- SPB 04446Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81400
- InChIKey
- BMUFRUAECSUHHK-ODLFYWEKSA-N
- Canonical SMILES
- O=C(C(=NNc1ccc(cc1)[N+](=O)[O-])C(=O)C(F)(F)F)c2cccs2
- Standard InChI
- InChI=1S/C14H8F3N3O4S/c15-14(16,17)13(22)11(12(21)10-2-1-7-25-10)19-18-8-3-5-9(6-4-8)20(23)24/h1-7,18H/b19-11-
- Stored Murcko scaffold
- N(=C[CH]c1sccc1)Nc2ccccc2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.841
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 04446