Molecule card · MolClass #12075
3552232
3552232: 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
- MolClass ID
- 12075
- InChIKey
- HHNUQTWHVVKYHD-NTUHNPAUSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=Cc2ccc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C12H9N3O4S/c16-10-4-2-1-3-9(10)12(17)14-13-7-8-5-6-11(20-8)15(18)19/h1-7,16H,(H,14,17)/b13-7+
- Stored Murcko scaffold
- N(=Cc1sccc1)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.
- 17504218#35108
- 17507582#50608
- OCc1ccccc1C(=O)NN=Cc1sccc1#154559
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.01
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3552232