Molecule card · MolClass #9559
6095481
6095481: 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
- 6095481P.falciparum Sensitivity · compound_name
- MolClass ID
- 9559
- InChIKey
- UOSWGERPQQOSHS-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=3C(NN(c1ccc(O)cc1)C=3(c2ccc(O)cc2))=C4C=CC(=O)C=C4
- Standard InChI
- InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,25,28-29H,2-3H2,1H3
- Stored Murcko scaffold
- [CH]1C=CC(C=C1)=C2C=C(c3ccccc3)N(N2)c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.313
- 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 · 6095481