Molecule card · MolClass #17113
1659135
1659135: 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
- 17113
- InChIKey
- AFYRYLBMABOAHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(C=C(c1ccccc12)Sc3nc4cc(ccc4(o3))Cl)
- Standard InChI
- InChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H
- Stored Murcko scaffold
- n1c(oc2ccccc12)Sc3csc4ccccc43
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
- 2
- 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
- 93.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.496
- 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 · 1659135