Molecule card · MolClass #779
LOPAC 01100
LOPAC 01100: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (+)-Nicotine (+)-di-p-toluoyl tartrateCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 779
- InChIKey
- CMIBUZBMZCBCAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)OC(C(O)=O)C(OC(=O)c2ccc(C)cc2)C(O)=O
- Standard InChI
- InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCO[CH]c2ccccc2
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.
- 11957647#9439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.55
- 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 · 808