Molecule card · MolClass #126
LOPAC 00099
LOPAC 00099: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BU224 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957470P.falciparum Sensitivity · compound_name
- MolClass ID
- 126
- InChIKey
- OSUVWJGCKQEMHK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc(ccc2(c1))C3=NCCN3
- Standard InChI
- InChI=1S/C12H11N3/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-6H,7-8H2,(H,13,14)
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=NCCN3
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.
- Cl.C1CN=C(N1)c1ccc2ccccc2n1#153620
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 37.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.879
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 133
P.falciparum Sensitivity
Dataset #8 · 11957470