Structure of molecule 1086

Molecule card · MolClass #1086

LOPAC 01255

LOPAC 01255: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Tyrphostin AG 698Compound induced Neuronal Stem Cell Differentiation · compound_name
5328773P.falciparum Sensitivity · compound_name
5328773HSP90 PPI Inhibition · compound_name
MolClass ID
1086
InChIKey
ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Canonical SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCc2ccccc2
Standard InChI
InChI=1S/C18H16N2O3/c19-12-15(10-14-6-7-16(21)17(22)11-14)18(23)20-9-8-13-4-2-1-3-5-13/h1-7,10-11,21-22H,8-9H2,(H,20,23)/b15-10+
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]NCCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
93.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.557
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 · 1126

  • P.falciparum Sensitivity

    Dataset #8 · 5328773

  • HSP90 PPI Inhibition

    Dataset #9 · 5328773