Molecule card · MolClass #15707
2067503
2067503: 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
- 15707
- InChIKey
- WLZGEGHXAAWBHS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)SC(=NC(=O)c2cc(Cl)sc2Cl)N3(C)
- Standard InChI
- InChI=1S/C14H10Cl2N2OS2/c1-7-3-4-9-10(5-7)20-14(18(9)2)17-13(19)8-6-11(15)21-12(8)16/h3-6H,1-2H3
- Stored Murcko scaffold
- N([CH]c1cscc1)=C2Sc3ccccc3N2
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.
- 22402520#32470
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
- 57.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.086
- 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 · 2067503