Molecule card · MolClass #9397
24867522
24867522: 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
- 24867522P.falciparum Sensitivity · compound_name
- MolClass ID
- 9397
- InChIKey
- RYEFFICCPKWYML-ABXZHQTISA-N
- Canonical SMILES
- CC(C)(O)C1C2OC(=O)C1C3(O)(CC5OC45(C(=O)OC2C34(C)))
- Standard InChI
- InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6?,7?,8?,9-,13-,14-,15+/m1/s1
- Stored Murcko scaffold
- O1[CH]C2CC1C3O[CH]C45OC5CC2C34
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.988
- 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 · 24867522