Molecule card · MolClass #15621
1985452
1985452: 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
- 15621
- InChIKey
- XNWFMIKUWGVBLZ-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc3c(c1)N=C(c2ccccc2S3)Cl
- Standard InChI
- InChI=1S/C14H8ClNO2S/c15-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)16-13/h1-7H,(H,17,18)
- Stored Murcko scaffold
- N1=Cc2ccccc2Sc3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.738 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 1985452