Structure of molecule 110

Molecule card · MolClass #110

LOPAC 00702

LOPAC 00702: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
ARL 67156 trisodium saltCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
110
InChIKey
ILXFKEOLRYLPJG-UHFFFAOYSA-K
Canonical SMILES
CCN(CC)c3ncnc1c3(ncn1C2OC(COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(O)(=O)[O-])C(O)C2(O))
Standard InChI
InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/p-3
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
285.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
716.083 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.914
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 115