Structure of molecule 21212

Molecule card · MolClass #21212

2784

2784: 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
21212
InChIKey
JBNMTQSSQCWSDW-UHFFFAOYSA-N
Canonical SMILES
Cc2cn(c1cccc(c1)C(=N)N)c(n2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI
InChI=1S/C24H22N6O3S/c1-15-14-30(19-6-4-5-17(13-19)22(25)26)23(28-15)24(31)29-18-11-9-16(10-12-18)20-7-2-3-8-21(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,29,31)(H2,27,32,33)
Stored Murcko scaffold
n1ccn(c1[CH]Nc2ccc(cc2)-c3ccccc3)-c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
165.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.537 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.375
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2784