Molecule card · MolClass #9556
6324664
6324664: 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
- 6324664P.falciparum Sensitivity · compound_name
- MolClass ID
- 9556
- InChIKey
- JQGOTZNZAKERBV-NTCAYCPXSA-N
- Canonical SMILES
- CC=2C=CC(=O)C(=NNc1ccccc1)N=2
- Standard InChI
- InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,14H,1H3/b15-12+
- Stored Murcko scaffold
- N1=CC=C[CH]C1=NNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.125
- 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 · 6324664