Structure of molecule 771

Molecule card · MolClass #771

LOPAC 00207

LOPAC 00207: 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
Mecamylamine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Mecamylamine hydrochlorideFlucanozole Synergizer · compound_name
13221P.falciparum Sensitivity · compound_name
MolClass ID
771
InChIKey
IMYZQPCYWPFTAG-UHFFFAOYSA-N
Canonical SMILES
CNC2(C)(C1CCC(C1)C2(C)(C))
Standard InChI
InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
Stored Murcko scaffold
C1CC2CCC1C2

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.

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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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
167.292 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.657
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 800

  • Flucanozole Synergizer

    Dataset #3 · Mecamylamine hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 13221