Molecule card · MolClass #13104

1031871

1031871: 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: 13104
InChIKey: FXHQZEJEBWTOJA-UHFFFAOYSA-N
Canonical SMILES: Oc3ccc(cc3(Cc2cc(cc(Cc1cc(ccc1(O))Cl)c2(O))Cl))Cl
Standard InChI: InChI=1S/C20H15Cl3O3/c21-15-1-3-18(24)11(7-15)5-13-9-17(23)10-14(20(13)26)6-12-8-16(22)2-4-19(12)25/h1-4,7-10,24-26H,5-6H2
Stored Murcko scaffold: c1ccc(cc1)Cc2cccc(c2)Cc3ccccc3

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.

Tyloxapol#2044
25834-80-4#6400

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.304; 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 · 1031871