Structure of molecule 555

Molecule card · MolClass #555

LOPAC 00197

LOPAC 00197: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Hexamethonium dichlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Hexamethonium bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
Hexamethonium dibromide dihydrateFlucanozole Synergizer · compound_name
93550P.falciparum Sensitivity · compound_name
MolClass ID
555
InChIKey
VZJFGSRCJCXDSG-UHFFFAOYSA-N
Canonical SMILES
C[N+](C)(C)CCCCCC[N+](C)(C)C
Standard InChI
InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
Stored Murcko scaffold
Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
202.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.966
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 · 574

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 583

  • Flucanozole Synergizer

    Dataset #3 · Hexamethonium dibromide dihydrate

  • P.falciparum Sensitivity

    Dataset #8 · 93550