Molecule card · MolClass #18155
2069212
2069212: 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
- 18155
- InChIKey
- FDKDRJICPRNFOL-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)SC2=NCCN2S(C)(=O)=O
- Standard InChI
- InChI=1S/C12H16N2O2S2/c1-10(11-6-4-3-5-7-11)17-12-13-8-9-14(12)18(2,15)16/h3-7,10H,8-9H2,1-2H3
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)NCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.245
- 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 · 2069212