Molecule card · MolClass #9724
2818
2818: 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
- 2818P.falciparum Sensitivity · compound_name
- MolClass ID
- 9724
- InChIKey
- ZUXABONWMNSFBN-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C=3Nc4cc(ccc4(N=c2ccccc2=3))Cl
- Standard InChI
- InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2NC(=c3ccccc13)N4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.343
- 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 · 2818