Molecule card · MolClass #19977

1489

1489: 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: 19977
InChIKey: PBSYGEULOOMNDK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c4ccccc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C26H22N4O3S/c27-25(28)19-7-5-6-18(16-19)21-8-1-2-10-23(21)26(31)30-20-14-12-17(13-15-20)22-9-3-4-11-24(22)34(29,32)33/h1-16H,(H3,27,28)(H,30,31)(H2,29,32,33)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)N[CH]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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.942; 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 · 1489