Molecule card · MolClass #9401
16219029
16219029: 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
- 16219029P.falciparum Sensitivity · compound_name
- MolClass ID
- 9401
- InChIKey
- PWLMSCCFNGGPGM-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)c2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C15H12N2/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10H,16H2
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccccc3
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.
- 107027-12-3#6917
- 1721516#12441
- 3630-0410#24914
- K783-3556#24995
- 49714036#30969
- 22403041#34919
- 22413217#49936
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.337
- 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 · 16219029