Molecule card · MolClass #21281

2858

2858: 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: 21281
InChIKey: MORUABXGTUUVBD-IBGZPJMESA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)NC3CCCCN(CC(=O)CC2CCN(CC2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C23H35N5O6S/c1-33-18-6-7-20(34-2)21(14-18)35(31,32)26-19-5-3-4-10-28(22(19)30)15-17(29)13-16-8-11-27(12-9-16)23(24)25/h6-7,14,16,19,26H,3-5,8-13,15H2,1-2H3,(H3,24,25)/t19-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]CC2CCNCC2)CCCC1)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.

1497#19984
2831#21258

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.916; 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 · 2858