Molecule card · MolClass #16753
3119942
3119942: 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
- 16753
- InChIKey
- LHZGGPQAMANTLM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn2cc(nc2(c1))c3cccc(c3)NS(=O)(=O)c4cc(C)c(C)cc4(C)
- Standard InChI
- InChI=1S/C23H23N3O2S/c1-15-8-9-26-14-21(24-23(26)10-15)19-6-5-7-20(13-19)25-29(27,28)22-12-17(3)16(2)11-18(22)4/h5-14,25H,1-4H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3cccc(c3)NSc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.5
- 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 · 3119942