Molecule card · MolClass #966
LOPAC 01065
LOPAC 01065: 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
- Ro 04-6790 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957681P.falciparum Sensitivity · compound_name
- MolClass ID
- 966
- InChIKey
- JELFWSXQTXRMAJ-UHFFFAOYSA-N
- Canonical SMILES
- CNc1cc(nc(NC)n1)NS(=O)(=O)c2ccc(N)cc2
- Standard InChI
- InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)
- Stored Murcko scaffold
- n1cnc(cc1)NSc2ccccc2
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.
- Sulfamonomethoxine#1335
- Sulfadimethoxine#1792
- Sulfadoxine#2027
- Cl.Cl.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1#154005
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.081
- 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 · 1003
P.falciparum Sensitivity
Dataset #8 · 11957681