Molecule card · MolClass #944
LOPAC 00541
LOPAC 00541: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Quipazine dimaleateCompound induced Neuronal Stem Cell Differentiation · compound_nameQuipazine dimaleate saltFlucanozole Synergizer · compound_name6420043P.falciparum Sensitivity · compound_name
- MolClass ID
- 944
- InChIKey
- XRXDAJYKGWNHTQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc(ccc2(c1))N3CCNCC3
- Standard InChI
- InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
- 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 00534#935
- 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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 977
Flucanozole Synergizer
Dataset #3 · Quipazine dimaleate salt
P.falciparum Sensitivity
Dataset #8 · 6420043