Molecule card · MolClass #19131

621

621: 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: 19131
InChIKey: HVUHZPALQDNSEC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC(C(=O)Nc2cc(c(cc2Cl)n3cccc3)Cl)c4ccccc4
Standard InChI: InChI=1S/C25H20Cl2N4O2/c26-19-15-22(31-11-4-5-12-31)20(27)14-21(19)30-25(32)23(16-7-2-1-3-8-16)33-18-10-6-9-17(13-18)24(28)29/h1-15,23H,(H3,28,29)(H,30,32)
Stored Murcko scaffold: O(c1ccccc1)C([CH]Nc2ccc(cc2)-n3cccc3)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.771; 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 · 621