Molecule card · MolClass #20273

1799

1799: 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: 20273
InChIKey: OZKMBTRSTVYGMK-UHFFFAOYSA-N
Canonical SMILES: O=C1Oc3ccc(cc3(C=C1C(=O)Oc2cc(ccc2Cl)Cl))CCl
Standard InChI: InChI=1S/C17H9Cl3O4/c18-8-9-1-4-14-10(5-9)6-12(16(21)23-14)17(22)24-15-7-11(19)2-3-13(15)20/h1-7H,8H2
Stored Murcko scaffold: O([CH]C=1[CH]Oc2ccccc2C1)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.

60#18579
1826#20300
1844#20318
1850#20324
4277#22629

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.901; 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.

Thrombin Molecule Binding
Dataset #14 · 1799