Molecule card · MolClass #712

LOPAC 01064

LOPAC 01064: 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: MRS 2159Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 712
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-K
Canonical SMILES: Cc2nc(N=Nc1ccc(cc1)C(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c2(O)
Standard InChI: InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/p-3/b18-17+
Stored Murcko scaffold: N(=Nc1ccccc1)c2ncccc2

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.

LOPAC 00068#904
LOPAC 01228#1079
1049682#11366
46500367#29803
JFD 01902#57330
[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OCc1c(N=Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)nc(C)c(O)c1C=O#153601
[Na+].[Na+].[Na+].[O-]C(=O)c1ccc(cc1)N=Nc1nc(C)c(O)c(C=O)c1COP([O-])([O-])=O#154004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.744; 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 · 740