Molecule card · MolClass #8230

152-84-1

152-84-1: 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: 8230
InChIKey: GCGGSVAWTYHZBI-CVQRFVFPSA-N
Canonical SMILES: OC5COC(OCC4OC(Oc1ccc2C(=O)c3ccccc3(C(=O)c2(c1(O))))C(O)C(O)C4(O))C(O)C5(O)
Standard InChI: InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1
Stored Murcko scaffold: O(c1ccc2cc3ccccc3cc2c1)C4OC(COC5OCCCC5)CCC4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.572; 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 · 152-84-1