Molecule card · MolClass #15369
1575843
1575843: 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
- 15369
- InChIKey
- OTCGYMWSSTWWQG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cn2ccsc2(n1))c3cc(cc(c3)Cl)Cl
- Standard InChI
- InChI=1S/C13H9Cl2N3OS/c14-9-3-8(4-10(15)5-9)12(19)16-6-11-7-18-1-2-20-13(18)17-11/h1-5,7H,6H2,(H,16,19)
- Stored Murcko scaffold
- n1c2sccn2cc1CN[CH]c3ccccc3
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.
- 7971839#29478
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.818
- 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 · 1575843