Molecule card · MolClass #19130

620

620: 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: 19130
InChIKey: NPNSVNGQJGRSNR-UHFFFAOYSA-N
Canonical SMILES: CN4CCN=C4(c1cccc(c1)Oc3nc(Oc2cc(ccc2(O))C(=N)N)c(F)c(c3(F))N(C)CC(=O)O)
Standard InChI: InChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)C4=NCCN4

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.

706#19216
732#19242
2431#20879
4333#22683

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.219; 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 · 620