Molecule card · MolClass #23898

ZINC26570671

ZINC26570671: 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: ZINC26570671Metabolite Likeness · compound_name
MolClass ID: 23898
InChIKey: GHYDOXXEJJRVBS-OGTRRYSJSA-O
Canonical SMILES: CCOCC1=CN(C(C)=NC1(=[N+]))C3CC4C5CCC2CCCCC2(C)C5(CCC4(C)(C3(=O)))
Standard InChI: InChI=1S/C27H41N3O2/c1-5-32-16-18-15-30(17(2)29-25(18)28)23-14-22-20-10-9-19-8-6-7-12-26(19,3)21(20)11-13-27(22,4)24(23)31/h15,19-23,28H,5-14,16H2,1-4H3/p+1/t19-,20+,21+,22+,23-,26-,27-/m0/s1
Stored Murcko scaffold: N=1[CH]C=CN(C1)C2[CH]C3CCC4C5CCCCC5CCC4C3C2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.593; 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 · ZINC26570671