Structure of molecule 1066

Molecule card · MolClass #1066

LOPAC 01253

LOPAC 01253: 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 537Compound induced Neuronal Stem Cell Differentiation · compound_name
5329255P.falciparum Sensitivity · compound_name
5329255HSP90 PPI Inhibition · compound_name
MolClass ID
1066
InChIKey
ZHOKHSGWBNPFQU-GONBZBRSSA-N
Canonical SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCNC(=O)C(C#N)=Cc2ccc(O)c(O)c2
Standard InChI
InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]NCCCN[CH]C=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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
186.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
448.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.794
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 · 1106

  • P.falciparum Sensitivity

    Dataset #8 · 5329255

  • HSP90 PPI Inhibition

    Dataset #9 · 5329255