Molecule card · MolClass #7617

54954-12-0

54954-12-0: 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: 7617
InChIKey: JLNSQNJMAURDHL-FJMCMGCSSA-N
Canonical SMILES: OCC4OC(Oc1cc(O)cc2Oc3c(O)ccc(O)c3(C(=O)c12))C(O)C(O)C4(O)
Standard InChI: InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-10-4-6(21)3-9-13(10)15(25)12-7(22)1-2-8(23)18(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
Stored Murcko scaffold: O1c2ccccc2[CH]c3c1cccc3OC4OCCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.105; 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.

Ames Categorization
Dataset #6 · 54954-12-0