Structure of molecule 1192

Molecule card · MolClass #1192

LOPAC 00563

LOPAC 00563: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Zimelidine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
6436006P.falciparum Sensitivity · compound_name
MolClass ID
1192
InChIKey
OYPPVKRFBIWMSX-SXGWCWSVSA-N
Canonical SMILES
CN(C)CC=C(c1ccc(cc1)Br)c2cccnc2
Standard InChI
InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
Stored Murcko scaffold
n1cccc(c1)[CH]c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
16.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.224 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.779
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 · 1237

  • P.falciparum Sensitivity

    Dataset #8 · 6436006