Molecule card · MolClass #1079

LOPAC 01228

LOPAC 01228: 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: SIB 1757Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1079
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Canonical SMILES: Cc2ccc(O)c(N=Nc1ccccc1)n2
Standard InChI: InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3/b15-14+
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 01064#712
LOPAC 00068#904
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 213.236 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.525; 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 · 1119