Molecule card · MolClass #20921

2480

2480: 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: 20921
InChIKey: NNAXWWLLBLKZAK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)NCCCc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C22H24N4O2S/c23-22(24)18-6-3-7-19(15-18)26-14-4-5-16-10-12-17(13-11-16)20-8-1-2-9-21(20)29(25,27)28/h1-3,6-13,15,26H,4-5,14H2,(H3,23,24)(H2,25,27,28)
Stored Murcko scaffold: c1ccc(cc1)NCCCc2ccc(cc2)-c3ccccc3

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.

81#18600
942#19431
951#19440
2517#20958
2587#21019
3875#22244
3987#22352

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.903; 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 · 2480