Structure of molecule 21654

Molecule card · MolClass #21654

3240

3240: 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
21654
InChIKey
OSCXFSWYSVHGQA-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C4(CC4)C(=O)O
Standard InChI
InChI=1S/C21H20N4O3/c1-25-17-7-6-14(21(8-9-21)20(27)28)11-15(17)24-16(19(25)26)10-12-2-4-13(5-3-12)18(22)23/h2-7,11H,8-10H2,1H3,(H3,22,23)(H,27,28)
Stored Murcko scaffold
n1cc(nc2cc(ccc12)C3CC3)Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
119.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.858
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 · 3240