Molecule card · MolClass #5466

171866-15-2

171866-15-2: 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: 5466
InChIKey: IJWZCUDUUDYUBR-UHFFFAOYSA-N
Canonical SMILES: CC5OC(OC1CC(O)(CO)Cc2c(O)c3C(=O)c4ccccc4(C(=O)c3(c(O)c12)))C(C(O)C5(O))I
Standard InChI: InChI=1S/C25H25IO10/c1-9-18(28)23(33)17(26)24(35-9)36-13-7-25(34,8-27)6-12-14(13)22(32)16-15(21(12)31)19(29)10-4-2-3-5-11(10)20(16)30/h2-5,9,13,17-18,23-24,27-28,31-34H,6-8H2,1H3
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 612.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.42; 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.

Toxicity Benchmark
Dataset #5 · 171866-15-2