Molecule card · MolClass #4314

52744-22-6

52744-22-6: 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

MolClass ID: 4314
InChIKey: XYDJGVROLWFENK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C1(O)(CC(O)c2c(O)c3C(=O)c4c(O)cccc4(C(=O)c3(c(O)c2(C1))))
Standard InChI: InChI=1S/C20H16O8/c1-7(21)20(28)5-9-13(11(23)6-20)19(27)15-14(17(9)25)16(24)8-3-2-4-10(22)12(8)18(15)26/h2-4,11,22-23,25,27-28H,5-6H2,1H3
Stored Murcko scaffold: c1ccc2cc3cc4c(cc3cc2c1)CCCC4

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.

24385-10-2#3183
NOCAS_M271#3449
21794-55-8#5178
21794-55-8#8990
CCC1(O)CC(O)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC#155607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.114; 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.

Toxicity Benchmark
Dataset #5 · 52744-22-6