Molecule card · MolClass #23180

4855

4855: 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: 23180
InChIKey: DIRFYWZRYBCEGE-CDZUIXILSA-N
Canonical SMILES: CCN(CC)CC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C34H47FN6O3S/c1-3-40(4-2)25-30(22-27-8-6-5-7-9-27)38-31-15-19-37-24-33(31)45(43,44)39-32(23-28-10-12-29(36)13-11-28)34(42)41-20-16-26(14-18-35)17-21-41/h5-13,15,19,24,26,30,32,39H,3-4,14,16-18,20-23,25,36H2,1-2H3,(H,37,38)/t30-,32-/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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.919; 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 · 4855