Molecule card · MolClass #9450
11957599
11957599: 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
- 11957599P.falciparum Sensitivity · compound_name
- MolClass ID
- 9450
- InChIKey
- LJDRQPOQHHOXHM-HIFRSBDPSA-N
- Canonical SMILES
- CCCN2CCC1c3cc(O)ccc3(CCC12)
- Standard InChI
- InChI=1S/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3/t13-,15+/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3NCCC23
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 01313#862
- Br.CCCN1CCC2C1CCc1ccc(O)cc21#154112
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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 · 11957599