Molecule card · MolClass #9205
Atropine
Atropine: 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
- AtropineBlood Brain Barrier · compound_name
- MolClass ID
- 9205
- InChIKey
- RKUNBYITZUJHSG-QXULXFAOSA-N
- Canonical SMILES
- CN3C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2)
- Standard InChI
- InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C2CC3NC(CC3)C2
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 00164#123
- LOPAC 00938#534
- Homatropine hydrobromide (R,S)#1448
- Hyoscyamine (L)#1455
- 103574465#25207
- 11533003#45587
- Br.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1#153958
- CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2#155667
- CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=O)=O#156354
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
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.828
- 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.
Blood Brain Barrier
Dataset #7 · Atropine