Molecule card · MolClass #21171

2743

2743: 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: 21171
InChIKey: OHDSMQQIKBOXTD-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc(N)nc4
Standard InChI: InChI=1S/C22H20N6O3S/c1-14-12-19(28(27-14)17-10-11-21(23)25-13-17)22(29)26-16-8-6-15(7-9-16)18-4-2-3-5-20(18)32(24,30)31/h2-13H,1H3,(H2,23,25)(H,26,29)(H2,24,30,31)
Stored Murcko scaffold: n1cccc(c1)-n2nccc2[CH]Nc3ccc(cc3)-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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.386; 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 · 2743