Molecule card · MolClass #19954

1466

1466: 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: 19954
InChIKey: BWSHEIOUBFDLNO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4nncc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C22H19N7O3S/c23-21(24)15-4-3-5-17(12-15)29-19(13-26-28-29)22(30)27-16-10-8-14(9-11-16)18-6-1-2-7-20(18)33(25,31)32/h1-13H,(H3,23,24)(H,27,30)(H2,25,31,32)
Stored Murcko scaffold: n1nn(-c2ccccc2)c(c1)[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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1466