Molecule card · MolClass #433
LOPAC 00909
LOPAC 00909: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
7 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- R-(-)-Fluoxetine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameS-(+)-Fluoxetine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameFluoxetine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameFluoxetine hydrochlorideFlucanozole Synergizer · compound_nameFLUOXETINECompound accumulation in C. elegans · compound_name62857P.falciparum Sensitivity · compound_name103165728Liver Toxcicity · compound_name
- MolClass ID
- 433
- InChIKey
- RTHCYVBBDHJXIQ-UHFFFAOYSA-N
- Canonical SMILES
- CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)Cc2ccccc2
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 00132#828
- LOPAC 01274#1118
- Monobenzone#1994
- 163930-30-1#3783
- 61439-60-9#6515
- 3048-12-2#8029
- 9884593#9522
- 9798284#9531
- 3614389#12100
- 3614392#12101
- 3614394#12102
- 3891#22259
- 103673719#25169
- 22404295#34897
- 24793247#49557
- 22416576#49863
- 22413754#49899
- 22408201#50033
- 22405294#50194
- 17504094#50718
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.647
- 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 · 448
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 516
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 520
Flucanozole Synergizer
Dataset #3 · Fluoxetine hydrochloride
Compound accumulation in C. elegans
Dataset #4 · -2.46260801358813
P.falciparum Sensitivity
Dataset #8 · 62857
Liver Toxcicity
Dataset #17 · 103165728