Molecule card · MolClass #925
LOPAC 00533
LOPAC 00533: 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, N-methyl-, dimaleateCompound induced Neuronal Stem Cell Differentiation · compound_name11957670P.falciparum Sensitivity · compound_name
- MolClass ID
- 925
- InChIKey
- HOMWNUXPSJQSSU-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3
- 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 00534#935
- 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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 19.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.825
- 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 · 958
P.falciparum Sensitivity
Dataset #8 · 11957670