Molecule card · MolClass #864

LOPAC 01130

LOPAC 01130: 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: PPNDS tetrasodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 864
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-J
Canonical SMILES: Cc3nc(N=Nc2cc1c(cc(cc1S(=O)(=O)[O-])[N+](=O)[O-])c(c2)S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c3(O)
Standard InChI: InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/p-4/b21-20-
Stored Murcko scaffold: N(=Nc1ccc2ccccc2c1)c3ncccc3

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 331.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.044; 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 · 895