Molecule card · MolClass #962
LOPAC 01181
LOPAC 01181: 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
- Ritodrine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 962
- InChIKey
- IOVGROKTTNBUGK-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CCNCCc2ccccc2
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 00102#156
- LOPAC 00926#446
- LOPAC 00907#490
- LOPAC 01196#1033
- LOPAC 00162#1136
- Ritodrine hydrochloride#1672
- 11957546#9468
- 3040551#9591
- 71754#9663
- 2436#9726
- Arformoterol#81835
- Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC#153657
- Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1#153948
- Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1#154054
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.444
- 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 · 999