Molecule card · MolClass #7461

37319-17-8

37319-17-8: 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: 7461
InChIKey: HXPCYIRIFAYKEA-UHFFFAOYSA-N
Canonical SMILES: COC2COC(COCC1COC(OC)C(OS(=O)(=O)O)C1(OS(=O)(=O)O))C(OS(=O)(=O)O)C2(OS(=O)(=O)O)
Standard InChI: InChI=1S/C14H26O21S4/c1-27-8-6-30-9(12(34-38(21,22)23)11(8)33-37(18,19)20)5-29-3-7-4-31-14(28-2)13(35-39(24,25)26)10(7)32-36(15,16)17/h7-14H,3-6H2,1-2H3,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)
Stored Murcko scaffold: O1CCCC(C1)COCC2OCCCC2

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: 21; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 334.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 658.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: -8.556; 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 · 37319-17-8