Molecule card · MolClass #23849

ZINC14954776

ZINC14954776: 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: ZINC14954776Metabolite Likeness · compound_name
MolClass ID: 23849
InChIKey: MUCRROOLHWRFSM-RUZDIDTESA-O
Canonical SMILES: CC(C)(O)C#Cc1ccc(cc1)C[N+]2CCC4(CC2)(CC4(C(=O)NCCC3=CCCCC3))
Standard InChI: InChI=1S/C28H38N2O2/c1-27(2,32)14-12-23-8-10-24(11-9-23)21-30-18-15-28(16-19-30)20-25(28)26(31)29-17-13-22-6-4-3-5-7-22/h6,8-11,25,32H,3-5,7,13,15-21H2,1-2H3,(H,29,31)/p+1/t25-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C[NH+]2CCC3(CC2)CC3[CH]NCCC4=CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.315; 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.

Metabolite Likeness
Dataset #15 · ZINC14954776