Structure of molecule 1055

Molecule card · MolClass #1055

LOPAC 01248

LOPAC 01248: 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
Tetrahydrozoline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Tetrahydrozoline hydrochlorideFlucanozole Synergizer · compound_name
10648P.falciparum Sensitivity · compound_name
MolClass ID
1055
InChIKey
BYJAVTDNIXVSPW-UHFFFAOYSA-N
Canonical SMILES
c1ccc3c(c1)CCCC3(C=2NCCN=2)
Standard InChI
InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
Stored Murcko scaffold
N1=C(NCC1)C2c3ccccc3CCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
24.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
200.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.274
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 · 1095

  • Flucanozole Synergizer

    Dataset #3 · Tetrahydrozoline hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 10648