Molecule card · MolClass #9654
104895
104895: 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
- 104895P.falciparum Sensitivity · compound_name
- MolClass ID
- 9654
- InChIKey
- YNZFFALZMRAPHQ-SYYKKAFVSA-N
- Canonical SMILES
- CCCCCCC(C)(C)c1ccc(c(O)c1)C2CC(O)CCC2(CCCO)
- Standard InChI
- InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CCCCC2
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 00750#199
- 0054-0133#24497
- 123083206#25100
- XAX 00025#52804
- S 09668#81264
- O=C(O)C=CC(=O)c1ccc(C2CCCCC2)cc1#151899
- Cl.COc1cccc(c1)C1(O)CCCCC1CN(C)C#156134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.846
- 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 · 104895