Molecule card · MolClass #18461
1911578
1911578: 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
- 18461
- InChIKey
- DXWMIWQOLXLUMR-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)OCc2cnc(Cl)s2
- Standard InChI
- InChI=1S/C11H7ClN2OS/c12-11-14-6-10(16-11)7-15-9-3-1-8(5-13)2-4-9/h1-4,6H,7H2
- Stored Murcko scaffold
- n1csc(c1)COc2ccccc2
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.
- 24817857#33133
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.706 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 1911578