Molecule card · MolClass #16684
3030412
3030412: 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
- 16684
- InChIKey
- IVRRREQIUMPWKP-UHFFFAOYSA-N
- Canonical SMILES
- CSC2=NCCN2(C(=O)Cc1cccs1)
- Standard InChI
- InChI=1S/C10H12N2OS2/c1-14-10-11-4-5-12(10)9(13)7-8-3-2-6-15-8/h2-3,6H,4-5,7H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]Cc2sccc2)CC1
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
- 3
- 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
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.41
- 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 · 3030412