Molecule card · MolClass #1051
LOPAC 00310
LOPAC 00310: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- R(-)-SCH-12679 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name23725057P.falciparum Sensitivity · compound_name
- MolClass ID
- 1051
- InChIKey
- ICPHJSKVAZMKIV-UHFFFAOYSA-N
- Canonical SMILES
- [H]C2(CN(C)CCc1cc(OC)c(cc12)OC)(c3ccccc3)
- Standard InChI
- InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
- 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 00249#230
- LOPAC 00252#344
- LOPAC 00273#387
- LOPAC 00276#407
- LOPAC 00918#501
- LOPAC 01210#988
- LOPAC 01211#1008
- LOPAC 01214#1036
- 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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 1091
P.falciparum Sensitivity
Dataset #8 · 23725057