Molecule card · MolClass #23539

ZINC13369797

ZINC13369797: 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: ZINC13369797Metabolite Likeness · compound_name
MolClass ID: 23539
InChIKey: UPEQPPUFZSOKEW-BPKGMFCQSA-N
Canonical SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)C4C2CC3OC(=O)C4(C3(C2))
Standard InChI: InChI=1S/C20H25NO3/c1-20(2,3)21(11-12-7-5-4-6-8-12)18(22)16-13-9-14-15(10-13)24-19(23)17(14)16/h4-8,13-17H,9-11H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1
Stored Murcko scaffold: [N]([CH]C1C2[CH]OC3CC1CC32)Cc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.88; 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 · ZINC13369797