Molecule card · MolClass #18490
1908978
1908978: 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
- 18490
- InChIKey
- PMYTVSVVPKRPLD-UHFFFAOYSA-N
- Canonical SMILES
- CSc3nnc(CSCc1ccc(cc1Cl)Cl)n3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H15Cl2N3S2/c1-23-17-21-20-16(22(17)14-5-3-2-4-6-14)11-24-10-12-7-8-13(18)9-15(12)19/h2-9H,10-11H2,1H3
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CSCc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.678
- 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 · 1908978