Molecule card · MolClass #805

LOPAC 00455

LOPAC 00455: 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: NADPH tetrasodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 805
InChIKey: ACFIXJIJDZMPPO-UHFFFAOYSA-J
Canonical SMILES: NC(=O)C=1CC=CN(C=1)C5OC(COP(=O)([O-])OP(=O)([O-])OCC2OC(C(OP(=O)([O-])[O-])C2(O))n4cnc3c(N)ncnc34)C(O)C5(O)
Standard InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4
Stored Murcko scaffold: n1cnc2c(ncn2C3OC(COPOPOCC4OC(N5C=CCC=C5)CC4)CC3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 23; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 404.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 741.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: -6.647; 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 · 836