Molecule card · MolClass #828
LOPAC 00132
LOPAC 00132: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Nisoxetine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameNisoxetine hydrochlorideFlucanozole Synergizer · compound_name134453P.falciparum Sensitivity · compound_name
- MolClass ID
- 828
- InChIKey
- ITJNARMNRKSWTA-UHFFFAOYSA-N
- Canonical SMILES
- CNCCC(Oc1ccccc1(OC))c2ccccc2
- Standard InChI
- InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
- 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 00909#433
- 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
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.369
- 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 · 859
Flucanozole Synergizer
Dataset #3 · Nisoxetine hydrochloride
P.falciparum Sensitivity
Dataset #8 · 134453
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM236