Molecule card · MolClass #22532

4178

4178: 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: 22532
InChIKey: OKSJBOAOAKZVSY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)Oc3cc(Oc2ccc(cc2)C(=N)N)c(cc3Cl)Cl
Standard InChI: InChI=1S/C20H16Cl2N4O2/c21-15-9-16(22)18(28-14-7-3-12(4-8-14)20(25)26)10-17(15)27-13-5-1-11(2-6-13)19(23)24/h1-10H,(H3,23,24)(H3,25,26)
Stored Murcko scaffold: O(c1ccccc1)c2cccc(Oc3ccccc3)c2

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.

2479-46-1#2500
412#18925
[O-][N+](=O)c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1Oc1c(Cl)cccc1Cl#154216

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.448; 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 · 4178