Structure of molecule 1084

Molecule card · MolClass #1084

LOPAC 01243

LOPAC 01243: 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 490Compound induced Neuronal Stem Cell Differentiation · compound_name
5328779P.falciparum Sensitivity · compound_name
5328779HSP90 PPI Inhibition · compound_name
MolClass ID
1084
InChIKey
TUCIOBMMDDOEMM-RIYZIHGNSA-N
Canonical SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc2ccccc2
Standard InChI
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]NCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
93.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
294.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.399
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 · 1124

  • P.falciparum Sensitivity

    Dataset #8 · 5328779

  • HSP90 PPI Inhibition

    Dataset #9 · 5328779