Molecule card · MolClass #9603
688272
688272: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 688272P.falciparum Sensitivity · compound_name
- MolClass ID
- 9603
- InChIKey
- BGRJTUBHPOOWDU-NSHDSACASA-N
- Canonical SMILES
- CCN2CCCC2(CNC(=O)c1cc(ccc1(OC))S(N)(=O)=O)
- Standard InChI
- InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCC2NCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 110.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.62
- 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.
P.falciparum Sensitivity
Dataset #8 · 688272
Auto-fluorescence Prediction
Dataset #13 · 1002005