Structure of molecule 881

Molecule card · MolClass #881

LOPAC 00220

LOPAC 00220: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Oxotremorine methiodideCompound induced Neuronal Stem Cell Differentiation · compound_name
3027782P.falciparum Sensitivity · compound_name
46500463Antifungal Pump Inhibitors · compound_name
MolClass ID
881
InChIKey
CANZROMYQDHYHR-UHFFFAOYSA-N
Canonical SMILES
C[N+](C)(C)CC#CCN1CCCC1(=O)
Standard InChI
InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
Stored Murcko scaffold
[N]1[CH]CCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
20.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
195.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.18
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 · 912

  • P.falciparum Sensitivity

    Dataset #8 · 3027782

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500463