Molecule card · MolClass #17692
1929807
1929807: 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
- 17692
- InChIKey
- SPZUWGYEIPHBHM-VXLYETTFSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)Nc3ccccc3(C=Nn2cnnc2)
- Standard InChI
- InChI=1S/C16H15N5O2S/c1-13-6-8-15(9-7-13)24(22,23)20-16-5-3-2-4-14(16)10-19-21-11-17-18-12-21/h2-12,20H,1H3/b19-10+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2NSc3ccccc3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 1929807