Structure of molecule 21109

Molecule card · MolClass #21109

2679

2679: 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
21109
InChIKey
VNQPTQBZRMCGSE-SJORKVTESA-N
Canonical SMILES
CN5CCN=C5(c1cccc(c1)Oc4nc(Oc2cc(ccc2(O))C(=N)N)c(F)c(OC3CNC(C3)C(=O)O)c4(F))
Standard InChI
InChI=1S/C27H26F2N6O6/c1-35-8-7-32-24(35)14-3-2-4-15(9-14)40-25-20(28)22(39-16-11-17(27(37)38)33-12-16)21(29)26(34-25)41-19-10-13(23(30)31)5-6-18(19)36/h2-6,9-10,16-17,33,36H,7-8,11-12H2,1H3,(H3,30,31)(H,37,38)/t16-,17+/m1/s1
Stored Murcko scaffold
n1c(Oc2ccccc2)cc(OC3CNCC3)cc1Oc4cccc(c4)C5=NCCN5

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
175.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
568.53 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.993
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 · 2679