Molecule card · MolClass #9499
11663304
11663304: 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
- 11663304P.falciparum Sensitivity · compound_name26719717Mitochondrial Fusion · compound_name
- MolClass ID
- 9499
- InChIKey
- WAOQONBSWFLFPE-VIFPVBQESA-N
- Canonical SMILES
- CCN2CCCC2(CNC(=O)c1c(O)c(cc(c1(OC))Cl)Cl)
- Standard InChI
- InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 11663304
Mitochondrial Fusion
Dataset #19 · 26719717