Structure of molecule 1182

Molecule card · MolClass #1182

LOPAC 01297

LOPAC 01297: 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
Xylometazoline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Xylometazoline hydrochlorideFlucanozole Synergizer · compound_name
5282386P.falciparum Sensitivity · compound_name
MolClass ID
1182
InChIKey
HUCJFAOMUPXHDK-UHFFFAOYSA-N
Canonical SMILES
Cc2cc(cc(C)c2(CC=1NCCN=1))C(C)(C)C
Standard InChI
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
Stored Murcko scaffold
N1=C(NCC1)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.

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
24.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
244.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.19
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 · 1227

  • Flucanozole Synergizer

    Dataset #3 · Xylometazoline hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5282386