Molecule card · MolClass #9651
115227
115227: 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
- 115227P.falciparum Sensitivity · compound_name
- MolClass ID
- 9651
- InChIKey
- JPAWFIIYTJQOKW-UHFFFAOYSA-N
- Canonical SMILES
- CC=1NC(=O)C(C#N)=CC=1c2ccc3nccn3(c2)
- Standard InChI
- InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)
- Stored Murcko scaffold
- n1ccn2cc(ccc12)C=3C=C[CH]NC3
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
- 70.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.673
- 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 · 115227