Molecule card · MolClass #23657

ZINC32016764

ZINC32016764: 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: ZINC32016764Metabolite Likeness · compound_name
MolClass ID: 23657
InChIKey: VTJWLHFZGLMJOJ-CXQACEEJSA-N
Canonical SMILES: COc4ccccc4(CC(O)CC(Cc1ccccc1)C(=O)NC3C(O)Cc2ccccc23)
Standard InChI: InChI=1S/C28H31NO4/c1-33-26-14-8-6-12-21(26)16-23(30)17-22(15-19-9-3-2-4-10-19)28(32)29-27-24-13-7-5-11-20(24)18-25(27)31/h2-14,22-23,25,27,30-31H,15-18H2,1H3,(H,29,32)/t22-,23+,25+,27+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCC([CH]NC2c3ccccc3CC2)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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.163; 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 · ZINC32016764