Molecule card · MolClass #108
LOPAC 01325
LOPAC 01325: 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
- SB 200646 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957462P.falciparum Sensitivity · compound_name
- MolClass ID
- 108
- InChIKey
- AVGWYMLCNKIXFE-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCc1cc(ccc12)NC(=O)Nc3cccnc3
- Standard InChI
- InChI=1S/C15H16N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-5,7,9-10H,6,8H2,1H3,(H2,17,18,20)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]Nc2ccc3NCCc3c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.405
- 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 · 113
P.falciparum Sensitivity
Dataset #8 · 11957462