Molecule card · MolClass #17190
1949395
1949395: 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
- 17190
- InChIKey
- CKKMUHNCERUBPK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc(N1C(=O)c2ccc(cc2(C1(=O)))[N+](=O)[O-])s3
- Standard InChI
- InChI=1S/C11H6N4O4S/c1-5-12-13-11(20-5)14-9(16)7-3-2-6(15(18)19)4-8(7)10(14)17/h2-4H,1H3
- Stored Murcko scaffold
- n1nc(sc1)-n2cc3ccccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.971
- 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 · 1949395