Molecule card · MolClass #19543

1054

1054: 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: 19543
InChIKey: LLYKUURJOBTBTB-XCZPVHLTSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCO)CC4
Standard InChI: InChI=1S/C30H39N5O5S/c31-25-8-6-24(7-9-25)19-28(30(38)35-15-11-22(12-16-35)13-17-36)34-41(39,40)29-20-32-14-10-27(29)33-26(21-37)18-23-4-2-1-3-5-23/h1-10,14,20,22,26,28,34,36-37H,11-13,15-19,21,31H2,(H,32,33)/t26-,28-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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.

1057#19546
1058#19547
1063#19552
1065#19554
1067#19556
1074#19563
1086#19575
1108#19597
1120#19609
1501#19988
1508#19995
1520#20004
1530#20014
2654#21084
2662#21092
4011#22372
4061#22421
4226#22578
4227#22579
4329#22679

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.174; 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 · 1054