Molecule card · MolClass #20815

2367

2367: 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: 20815
InChIKey: DMOGGQFWJPSOIQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2(F))c3ccccc3S(N)(=O)=O)c4ccccc4
Standard InChI: InChI=1S/C27H23FN4O4S/c28-22-16-18(21-11-4-5-12-24(21)37(31,34)35)13-14-23(22)32-27(33)25(17-7-2-1-3-8-17)36-20-10-6-9-19(15-20)26(29)30/h1-16,25H,(H3,29,30)(H,32,33)(H2,31,34,35)
Stored Murcko scaffold: O(c1ccccc1)C([CH]Nc2ccc(cc2)-c3ccccc3)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.

616#19126
631#19141

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.42; 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 · 2367