Molecule card · MolClass #18082
2070105
2070105: 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
- 18082
- InChIKey
- DEMYTDOPBQDJHL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2csc(Cc1ccc(cc1)[N+](=O)[O-])n2
- Standard InChI
- InChI=1S/C14H16N2O2S/c1-14(2,3)12-9-19-13(15-12)8-10-4-6-11(7-5-10)16(17)18/h4-7,9H,8H2,1-3H3
- Stored Murcko scaffold
- n1ccsc1Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 2070105