Structure of molecule 744

Molecule card · MolClass #744

LOPAC 01337

LOPAC 01337: 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
2-Methylthioadenosine diphosphate trisodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
744
InChIKey
WLMZTKAZJUWXCB-UHFFFAOYSA-K
Canonical SMILES
CSc1nc(N)c2ncn(c2(n1))C3OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C3(O)
Standard InChI
InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
286.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.27 g/mol
CDK 2.12 · 2026-08-19
XLogP
-3.473
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 · 773