Molecule card · MolClass #21604

3187

3187: 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: 21604
InChIKey: WAFBSFYQSVKSCU-AHKZPQOWSA-N
Canonical SMILES: CS(=O)(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(CN)c(N)c1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C29H35N5O4S/c1-39(37,38)33-27(26(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-16-8-13-25(34)28(35)32-19-20-14-15-23(18-30)24(31)17-20/h2-7,9-12,14-15,17,25-27,33H,8,13,16,18-19,30-31H2,1H3,(H,32,35)/t25-,27+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

1#18559
5#18562
4#18564
2#18565
7#18566
23#18567
17#18573
3#18574
22#18577
12#18609
6#18622
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2077#20545

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 156 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.989; 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 · 3187