Molecule card · MolClass #20004

1520

1520: 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: 20004
InChIKey: MKNSIWUSPRUKRX-WNJJXGMVSA-N
Canonical SMILES: COc1ccc(cc1)CC(CO)Nc2ccncc2S(=O)(=O)NC(Cc3ccccc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C31H39FN4O5S/c1-41-27-9-7-25(8-10-27)19-26(22-37)34-28-12-16-33-21-30(28)42(39,40)35-29(20-24-5-3-2-4-6-24)31(38)36-17-13-23(11-15-32)14-18-36/h2-10,12,16,21,23,26,29,35,37H,11,13-15,17-20,22H2,1H3,(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
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.243; 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 · 1520