Molecule card · MolClass #230
LOPAC 00249
LOPAC 00249: 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
- R(+)-6-Bromo-APB hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 230
- InChIKey
- KKZGFVAZUKHFAC-UHFFFAOYSA-N
- Canonical SMILES
- [H]C2(CN(CC=C)CCc1c2(cc(O)c(O)c1Br))(c3ccccc3)
- Standard InChI
- InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CCNC2
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 00252#344
- LOPAC 00273#387
- LOPAC 00276#407
- LOPAC 00918#501
- LOPAC 01210#988
- LOPAC 01211#1008
- LOPAC 01214#1036
- LOPAC 00310#1051
- LOPAC 00311#1061
- LOPAC 00309#1080
- 11957483#9757
- 6603851#9789
- 6603757#9794
- 6603729#9796
- 6604006#9808
- 907274#18025
- 49646823#28816
- 11532861#45882
- Br.Oc1cc2C(CN(CCc2c(Br)c1O)CC=C)c1ccccc1#153710
- Br.Oc1cc2C(CN(CCc2c(Cl)c1O)CC=C)c1ccccc1#153712
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.029
- 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 · 240