Molecule card · MolClass #16491
1396369
1396369: 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
- 16491
- InChIKey
- KXOVAQVQDKJWMI-UHFFFAOYSA-N
- Canonical SMILES
- Cn2nc1CCCCc1c2N(C)S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C15H18ClN3O2S/c1-18-15(13-5-3-4-6-14(13)17-18)19(2)22(20,21)12-9-7-11(16)8-10-12/h7-10H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1[nH]c(NSc2ccccc2)c3c1CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.862
- 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 · 1396369