Molecule card · MolClass #23578

ZINC03911473

ZINC03911473: 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: ZINC03911473Metabolite Likeness · compound_name
MolClass ID: 23578
InChIKey: LVIVJMRIVLLFNL-QLVMHMETSA-N
Canonical SMILES: CCOc3cccc4C2CC(C)(NC(=O)C2(C(=O)c1ccccc1))Oc34
Standard InChI: InChI=1S/C21H21NO4/c1-3-25-16-11-7-10-14-15-12-21(2,26-19(14)16)22-20(24)17(15)18(23)13-8-5-4-6-9-13/h4-11,15,17H,3,12H2,1-2H3,(H,22,24)/t15-,17-,21-/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3CC1N[CH]C3[CH]c4ccccc4

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.

3121643#17567
4244083#38141
7966760#38352

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.362; 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 · ZINC03911473