Molecule card · MolClass #21796

3394

3394: 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: 21796
InChIKey: MADZMQMBPVBDFK-SPLOXXLWSA-N
Canonical SMILES: CC2ON=C(c1cccc(c1)C(=N)N)C2C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H23N5O4S/c1-14-21(22(29-33-14)16-5-4-6-17(13-16)23(25)26)24(30)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-14,21H,1H3,(H3,25,26)(H,28,30)(H2,27,31,32)/t14-,21-/m1/s1
Stored Murcko scaffold: N=1OCC([CH]Nc2ccc(cc2)-c3ccccc3)C1c4ccccc4

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.

2837#21263

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: 169.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.344; 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 · 3394