Molecule card · MolClass #17234
2061990
2061990: 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
- 17234
- InChIKey
- FOTWJUUSRHQHDE-UHFFFAOYSA-N
- Canonical SMILES
- NC2=NC(=O)CC(C(=O)Nc1cc(ccc1Cl)Cl)S2
- Standard InChI
- InChI=1S/C11H9Cl2N3O2S/c12-5-1-2-6(13)7(3-5)15-10(18)8-4-9(17)16-11(14)19-8/h1-3,8H,4H2,(H,15,18)(H2,14,16,17)
- Stored Murcko scaffold
- N1=CSC([CH]Nc2ccccc2)C[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.55
- 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 · 2061990