Molecule card · MolClass #739
LOPAC 01090
LOPAC 01090: 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
- (-)-Nicotine hydrogen tartrate saltCompound induced Neuronal Stem Cell Differentiation · compound_namenicotineCaco2 Penetration · compound_name
- MolClass ID
- 739
- InChIKey
- SNICXCGAKADSCV-UHFFFAOYSA-N
- Canonical SMILES
- [H]C1(CCCN1(C))(c2cccnc2)
- Standard InChI
- InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2NCCC2
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.
- NOCAS_M256#5256
- 54-11-5#8935
- 24867513#9410
- CN1CCCC1c1cccnc1.OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O#154016
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 162.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.13
- 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 · 767
Caco2 Penetration
Dataset #2 · nicotine
Toxicity Benchmark
Dataset #5 · 54-11-5