Molecule card · MolClass #17836
1929914
1929914: 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
- 17836
- InChIKey
- IHRBBUNUSZVIBO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])C(=O)ON=C(N)Cc2cccs2
- Standard InChI
- InChI=1S/C14H13N3O4S/c1-9-4-5-10(7-12(9)17(19)20)14(18)21-16-13(15)8-11-3-2-6-22-11/h2-7H,8H2,1H3,(H2,15,16)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CCc2sccc2
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
- 2
- 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
- 136.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.959
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1929914