Molecule card · MolClass #15143
2067074
2067074: 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
- 15143
- InChIKey
- WFPDJJYKKQSYKW-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)CSc2nccn2(c1ccc(cc1)Cl))s3
- Standard InChI
- InChI=1S/C15H14ClN5OS2/c1-2-13-19-20-14(24-13)18-12(22)9-23-15-17-7-8-21(15)11-5-3-10(16)4-6-11/h3-8H,2,9H2,1H3,(H,18,20,22)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nccn2-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.
- C262-0004#24972
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 2067074