Molecule card · MolClass #23671

ZINC07137309

ZINC07137309: 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: ZINC07137309Metabolite Likeness · compound_name
MolClass ID: 23671
InChIKey: WIKQGQNSGQYCMW-JTQLQIEISA-N
Canonical SMILES: N#CCCC(C#N)CN1C(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C14H11N3O2/c15-7-3-4-10(8-16)9-17-13(18)11-5-1-2-6-12(11)14(17)19/h1-2,5-6,10H,3-4,9H2/t10-/m0/s1
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]1

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 00369#883
133-07-3#2898
17564-64-6#4007
1875-48-5#4221
732-11-6#4617
160453#9634
652552#11014
1915476#18100
ZINC25114938#23891
16953964#33015
851980#39091
857103#39335
857327#39894
14724257#42183
14721576#46143
856264#46407
847267#46424
845939#52502
CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.664; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC07137309