Molecule card · MolClass #9490
11957469
11957469: 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
- 11957469P.falciparum Sensitivity · compound_name
- MolClass ID
- 9490
- InChIKey
- YARPKTMEHCQHGA-JPXKWFFHSA-N
- Canonical SMILES
- CC1CCCC=CC2CC(O)CC2(O)(CC=CC(=O)O1)
- Standard InChI
- InChI=1S/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13?,14-,16-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=CCC2CCCC2C=CCCCC1
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 00739#927
- 3104702#11831
- 14736914#25662
- 855810#35910
- CC1CCCC=CC2CC(O)CC2(O)CC=CC(=O)O1#151991
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.006
- 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 · 11957469