Molecule card · MolClass #23207

4883

4883: 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: 23207
InChIKey: JUULPGRZJRAQOQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4cncc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(12-16)29-14-27-13-20(29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
Stored Murcko scaffold: n1cc([CH]Nc2ccc(cc2)-c3ccccc3)n(c1)-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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.825; 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 · 4883