Structure of molecule 1076

Molecule card · MolClass #1076

LOPAC 01254

LOPAC 01254: 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
Tyrphostin AG 555Compound induced Neuronal Stem Cell Differentiation · compound_name
5328770P.falciparum Sensitivity · compound_name
5328770HSP90 PPI Inhibition · compound_name
MolClass ID
1076
InChIKey
GSQOBTOAOGXIFL-LFIBNONCSA-N
Canonical SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCc2ccccc2
Standard InChI
InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]NCCCc2ccccc2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
93.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
322.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.915
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 · 1116

  • P.falciparum Sensitivity

    Dataset #8 · 5328770

  • HSP90 PPI Inhibition

    Dataset #9 · 5328770