Structure of molecule 457

Molecule card · MolClass #457

LOPAC 00935

LOPAC 00935: 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
GW5074Compound induced Neuronal Stem Cell Differentiation · compound_name
5924208P.falciparum Sensitivity · compound_name
5924208HSP90 PPI Inhibition · compound_name
MolClass ID
457
InChIKey
LMXYVLFTZRPNRV-KMKOMSMNSA-N
Canonical SMILES
O=C3Nc1ccc(cc1C3(=Cc2cc(c(O)c(c2)Br)Br))I
Standard InChI
InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]Nc3ccccc23

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
49.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.942 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.359
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 · 472

  • P.falciparum Sensitivity

    Dataset #8 · 5924208

  • HSP90 PPI Inhibition

    Dataset #9 · 5924208