Molecule card · MolClass #93

LOPAC 00416

LOPAC 00416: 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: 8-Bromo-cGMP sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 93
InChIKey: YUFCOOWNNHGGOD-UHFFFAOYSA-M
Canonical SMILES: NC=1NC(=O)c2nc(n(c2(N=1))C3OC4COP(=O)([O-])OC4(C3(O)))Br
Standard InChI: InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1
Stored Murcko scaffold: N1=CN[CH]c2ncn(c12)C3OC4COPOC4C3

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.

[Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2C(=O)NC(N)=Nc12#153777

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.093 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.191; 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 · 97