Molecule card · MolClass #16265
1938932
1938932: 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
- 16265
- InChIKey
- OVMLUVFNPOQLMZ-PDGQHHTCSA-N
- Canonical SMILES
- CCc4nnc(NS(=O)(=O)c1ccc(cc1)NC=C3C(C)=NN(c2ccc(cc2)Cl)C3(=O))s4
- Standard InChI
- InChI=1S/C21H19ClN6O3S2/c1-3-19-24-25-21(32-19)27-33(30,31)17-10-6-15(7-11-17)23-12-18-13(2)26-28(20(18)29)16-8-4-14(22)5-9-16/h4-12,23H,3H2,1-2H3,(H,25,27)/b18-12-
- Stored Murcko scaffold
- n1nc(sc1)NSc2ccc(cc2)NC=C3C=NN([CH]3)c4ccccc4
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
- 7
- 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
- 153.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 1938932