Structure of molecule 318

Molecule card · MolClass #318

LOPAC 01305

LOPAC 01305: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
CGP 20712A methanesulfonateCompound induced Neuronal Stem Cell Differentiation · compound_name
10008573P.falciparum Sensitivity · compound_name
MolClass ID
318
InChIKey
GKJZEKSHCJELPL-UHFFFAOYSA-N
Canonical SMILES
Cn3cc(nc3(c1ccc(cc1)OCC(O)CNCCOc2ccc(O)c(c2)C(N)=O))C(F)(F)F
Standard InChI
InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
Stored Murcko scaffold
n1cc[nH]c1-c2ccc(OCCCNCCOc3ccccc3)cc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
131.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
494.464 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.391
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 · 330

  • P.falciparum Sensitivity

    Dataset #8 · 10008573