Molecule card · MolClass #1025
LOPAC 01207
LOPAC 01207: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (-)-Scopolamine methyl nitrateCompound induced Neuronal Stem Cell Differentiation · compound_name(-)-Scopolamine methyl bromideCompound induced Neuronal Stem Cell Differentiation · compound_namemethylscopolamineCaco2 Penetration · compound_name16757702P.falciparum Sensitivity · compound_name
- MolClass ID
- 1025
- InChIKey
- LZCOQTDXKCNBEE-UHFFFAOYSA-N
- Canonical SMILES
- [H]C(CO)(c1ccccc1)C(=O)OC2CC3C4OC4(C(C2)[N+]3(C)(C))
- Standard InChI
- InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C2CC3[NH2+]C(C2)C4OC43
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.
- LOPAC 00232#1028
- Scopolamin-N-oxide hydrobromide#1569
- 57264334#29571
- [BrH-].CCCC[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#153698
- [O-][N+]([O-])=O.C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#154068
- [BrH-].C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#154077
- Br.[O-][N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1#155307
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.595
- 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 · 1064
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1078
Caco2 Penetration
Dataset #2 · methylscopolamine
P.falciparum Sensitivity
Dataset #8 · 16757702