Molecule card · MolClass #23689

ZINC14460029

ZINC14460029: 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: ZINC14460029Metabolite Likeness · compound_name
MolClass ID: 23689
InChIKey: QRXYQNASIYFMTO-ACTFIFLWSA-N
Canonical SMILES: COc1cccc(c1(O))C3Nc4c(cccc4(C2C=CCC23))OCC5CCCO5
Standard InChI: InChI=1S/C24H27NO4/c1-27-21-12-4-10-19(24(21)26)22-17-8-2-7-16(17)18-9-3-11-20(23(18)25-22)29-14-15-6-5-13-28-15/h2-4,7,9-12,15-17,22,25-26H,5-6,8,13-14H2,1H3/t15-,16-,17-,22+/m0/s1
Stored Murcko scaffold: O(c1cccc2c1NC(c3ccccc3)C4CC=CC24)CC5OCCC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.818; 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 · ZINC14460029