Molecule card · MolClass #22921

4581

4581: 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: 22921
InChIKey: MMSGVKVRJOMARN-SANMLTNESA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCN(CC2)C(=O)CCCCCCCCCCCN
Standard InChI: InChI=1S/C29H51N7O4S/c1-24-13-11-14-25(23-24)41(39,40)34-26(15-12-18-33-29(31)32)28(38)36-21-19-35(20-22-36)27(37)16-9-7-5-3-2-4-6-8-10-17-30/h11,13-14,23,26,34H,2-10,12,15-22,30H2,1H3,(H4,31,32,33)/t26-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2ccccc2)CC1

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.

1904#20375
1912#20383
3094#21512

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: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.827 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.022; 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 · 4581