Molecule card · MolClass #17598
1924550
1924550: 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
- 17598
- InChIKey
- XKEHJHKAEVMNCV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2nn(nc2(c1))c3cccc(c3)[N+](=O)[O-])c4cccs4
- Standard InChI
- InChI=1S/C17H11N5O3S/c23-17(16-5-2-8-26-16)18-11-6-7-14-15(9-11)20-21(19-14)12-3-1-4-13(10-12)22(24)25/h1-10H,(H,18,23)
- Stored Murcko scaffold
- n1c2ccc(cc2nn1-c3ccccc3)N[CH]c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.856
- 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 · 1924550