Molecule card · MolClass #21121

2692

2692: 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: 21121
InChIKey: JWNJPEKBZMEXIU-BXBRYHBFSA-N
Canonical SMILES: NC(=N)N1CCCC(C1)C(=O)NCC2CCCN2C(=O)C(CO)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19?,20-,22-/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
1256#19745
1288#19777
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: 530.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.384; 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 · 2692