Molecule card · MolClass #16634
1976779
1976779: 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
- 16634
- InChIKey
- QJHJTULPDHPCHP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NN2C(=O)c4ccccc4(NC2SCC(=O)n3nc(N)cc3(C))
- Standard InChI
- InChI=1S/C21H20N6O4S2/c1-13-7-9-15(10-8-13)33(30,31)25-27-20(29)16-5-3-4-6-17(16)23-21(27)32-12-19(28)26-14(2)11-18(22)24-26/h3-11,25H,12H2,1-2H3,(H2,22,24)
- Stored Murcko scaffold
- n1cccn1[CH]CSC2=Nc3ccccc3[CH]N2NSc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- 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 · 1976779