Molecule card · MolClass #23526

ZINC16040439

ZINC16040439: 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: ZINC16040439Metabolite Likeness · compound_name
MolClass ID: 23526
InChIKey: DHAMEEYNAJMHET-OZUIVFMFSA-N
Canonical SMILES: CC(C)CCOc1ccc(cc1)NC(=O)C5OC3OC2(CCCCC2)OC3C6OC4(CCCCC4)OC56
Standard InChI: InChI=1S/C29H41NO7/c1-19(2)13-18-32-21-11-9-20(10-12-21)30-26(31)24-22-23(35-28(34-22)14-5-3-6-15-28)25-27(33-24)37-29(36-25)16-7-4-8-17-29/h9-12,19,22-25,27H,3-8,13-18H2,1-2H3,(H,30,31)/t22-,23+,24-,25+,27+/m0/s1
Stored Murcko scaffold: O1C2OC3(OC2C4OC5(OC4C1[CH]Nc6ccccc6)CCCCC5)CCCCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.447; 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 · ZINC16040439