Molecule card · MolClass #21092

2662

2662: 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: 21092
InChIKey: WBYXZDYWZJXACI-XCZPVHLTSA-N
Canonical SMILES: COc4ccc(CC(CO)Nc1ccncc1S(=O)(=O)NC(Cc2ccc(N)cc2)C(=O)N3CCC(CCF)CC3)cc4(OC)
Standard InChI: InChI=1S/C32H42FN5O6S/c1-43-29-8-5-24(19-30(29)44-2)17-26(21-39)36-27-10-14-35-20-31(27)45(41,42)37-28(18-23-3-6-25(34)7-4-23)32(40)38-15-11-22(9-13-33)12-16-38/h3-8,10,14,19-20,22,26,28,37,39H,9,11-13,15-18,21,34H2,1-2H3,(H,35,36)/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.

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
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 643.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.073; 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 · 2662