Structure of molecule 21907

Molecule card · MolClass #21907

3508

3508: 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
21907
InChIKey
WZCKHEIOLVYNTQ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3cccs3)c(c4)C(=O)O
Standard InChI
InChI=1S/C30H28N4O4S/c1-17(2)16-33-28(35)20-8-12-23(25(15-20)30(37)38)22-11-7-19(26-4-3-13-39-26)14-24(22)29(36)34-21-9-5-18(6-10-21)27(31)32/h3-15,17H,16H2,1-2H3,(H3,31,32)(H,33,35)(H,34,36)(H,37,38)
Stored Murcko scaffold
s1cccc1-c2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
173.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
540.635 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.643
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 · 3508