Molecule card · MolClass #16626
1911546
1911546: 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
- 16626
- InChIKey
- QJOYYLGWPOYFCC-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2ccsc2(NC(=O)CSC1CCCCC1)
- Standard InChI
- InChI=1S/C13H16N2OS2/c14-8-10-6-7-17-13(10)15-12(16)9-18-11-4-2-1-3-5-11/h6-7,11H,1-5,9H2,(H,15,16)
- Stored Murcko scaffold
- s1cccc1N[CH]CSC2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.991
- 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 · 1911546