Molecule card · MolClass #12606

1914621

1914621: 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: 12606
InChIKey: VMNOYZPLWLJWJQ-UHFFFAOYSA-N
Canonical SMILES: O=C(COC(=O)c2ccccc2(C(=O)OCC(=O)c1ccc(cc1)Cl))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C24H16Cl2O6/c25-17-9-5-15(6-10-17)21(27)13-31-23(29)19-3-1-2-4-20(19)24(30)32-14-22(28)16-7-11-18(26)12-8-16/h1-12H,13-14H2
Stored Murcko scaffold: O([CH]c1ccccc1[CH]OC[CH]c2ccccc2)C[CH]c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.786; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914621