Molecule card · MolClass #935
LOPAC 00534
LOPAC 00534: 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
- Quipazine, 6-nitro-, maleateCompound induced Neuronal Stem Cell Differentiation · compound_name11957672P.falciparum Sensitivity · compound_name
- MolClass ID
- 935
- InChIKey
- GGDBEAVVGFNWIA-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2nc(ccc2(c1))N3CCNCC3
- Standard InChI
- InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCNCC3
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.
- LOPAC 00533#925
- LOPAC 00541#944
- Cc1cc(nc2ccccc12)N1CCNCC1#153366
- CN1CCN(CC1)c1cc(C)c2ccccc2n1#153420
- CN1CCN(CC1)c1ccc2ccccc2n1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O#153834
- [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1.OC(=O)C=CC(O)=O#153835
- OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.C1CN(CCN1)c1ccc2ccccc2n1#153839
- OC(=O)C=CC(O)=O.C1CN(CCN1)c1ccc2ccccc2n1#155912
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 968
P.falciparum Sensitivity
Dataset #8 · 11957672