Molecule card · MolClass #9708
5697
5697: 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
- Imported compound names
- 5697P.falciparum Sensitivity · compound_name
- MolClass ID
- 9708
- InChIKey
- Not recorded
- Canonical SMILES
- CCCN2C(=O)c1[nH]c(nc1N(CCC)C2(=O))c3ccc(cc3)OCC(=O)NCCN
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)-c3ccccc3
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.
- LOPAC 00020#55
- LOPAC 00002#88
- LOPAC 00009#98
- LOPAC 00060#107
- LOPAC 01128#844
- LOPAC 00080#1191
- 1,3-Diethyl-8-phenylxanthine#2358
- 1922#9729
- 1908#9731
- 1330#9742
- 1328#9744
- 47202586#29299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 5697