Molecule card · MolClass #16658
1985824
1985824: 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
- 16658
- InChIKey
- NNQLQFUYVSOIPC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2NN(c1ccccc1)C(=S)S2)Nc3nccs3
- Standard InChI
- InChI=1S/C13H10N4OS4/c18-10(15-11-14-6-7-20-11)8-21-12-16-17(13(19)22-12)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15,18)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSC2=NN([CH]S2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.375
- 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 · 1985824