Molecule card · MolClass #9664
71587
71587: 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
- 71587P.falciparum Sensitivity · compound_name
- MolClass ID
- 9664
- InChIKey
- YNZFUWZUGRBMHL-UHFFFAOYSA-N
- Canonical SMILES
- OCCN4CCN(CCCN2c3ccccc3(C=Cc1ccccc12))CC4
- Standard InChI
- InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
- Stored Murcko scaffold
- c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CCNCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.252
- 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 · 71587