Molecule card · MolClass #23211

4887

4887: 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: 23211
InChIKey: HULKTUURAXJLMW-WNJJXGMVSA-N
Canonical SMILES: CCC1CCN(CC1)C(=O)C(Cc2ccc(N)cc2)NS(=O)(=O)c4cnccc4(NC(CO)Cc3ccc(cc3)OC)
Standard InChI: InChI=1S/C31H41N5O5S/c1-3-22-13-16-36(17-14-22)31(38)29(19-24-4-8-25(32)9-5-24)35-42(39,40)30-20-33-15-12-28(30)34-26(21-37)18-23-6-10-27(41-2)11-7-23/h4-12,15,20,22,26,29,35,37H,3,13-14,16-19,21,32H2,1-2H3,(H,33,34)/t26-,29-/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.

1054#19543
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

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.643; 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 · 4887