Structure of molecule 639

Molecule card · MolClass #639

LOPAC 00440

LOPAC 00440: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
ICI 204,448 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
129407P.falciparum Sensitivity · compound_name
MolClass ID
639
InChIKey
JKYJSFISYHSNOE-UHFFFAOYSA-N
Canonical SMILES
CN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)c3cccc(c3)OCC(=O)O
Standard InChI
InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
Stored Murcko scaffold
[N]([CH]Cc1ccccc1)C(c2ccccc2)CN3CCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
70.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
465.37 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.094
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 · 665

  • P.falciparum Sensitivity

    Dataset #8 · 129407