Molecule card · MolClass #987
LOPAC 00526
LOPAC 00526: 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
- SR 57227ACompound induced Neuronal Stem Cell Differentiation · compound_name131746P.falciparum Sensitivity · compound_name49681673Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 987
- InChIKey
- WPVVMKYQOMJPIN-UHFFFAOYSA-N
- Canonical SMILES
- NC1CCN(CC1)c2cccc(n2)Cl
- Standard InChI
- InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2
- Stored Murcko scaffold
- n1ccccc1N2CCCCC2
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.
- 24826334#27223
- [O-][N+](=O)c1ccc(nc1)N1CCCC(CO)C1#153576
- Cl.NC1CCN(CC1)c1cccc(Cl)n1#153831
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
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.692 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.305
- 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 · 1024
P.falciparum Sensitivity
Dataset #8 · 131746
Antifungal Pump Inhibitors
Dataset #18 · 49681673