Molecule card · MolClass #19745

1256

1256: 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: 19745
InChIKey: IGCVNMRFJLQZJS-IUCZFZMISA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N4CCCC4(CNC(=O)C3CCCN(C3)C(=N)N)
Standard InChI: InChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]C2CNCCC2)c3ccc4ccccc4c3

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.

1245#19734
1288#19777
2692#21121
2802#21230
3233#21647
4380#22728

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.844; 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 · 1256