Molecule card · MolClass #1085

LOPAC 00295

LOPAC 00295: 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: (6R)-5,6,7,8-Tetrahydro-L-biopterin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1085
InChIKey: FNKQXYHWGSIFBK-UHFFFAOYSA-N
Canonical SMILES: [H]C1(CNC=2N=C(N)NC(=O)C=2(N1))C(O)C(C)O
Standard InChI: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Stored Murcko scaffold: N1=CN[CH]C=2NCCNC12

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.

HMDB01195#24096
Cl.Cl.CC(O)C(O)C1CNC2N=C(N)NC(=O)C=2N1#153735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 132 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.002; 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 · 1125