Molecule card · MolClass #18966

453

453: 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: 18966
InChIKey: UZBVVTXNCWEYTB-UHFFFAOYSA-N
Canonical SMILES: Cc1c(F)c(nc(c1(F))N(C)c2cccc(c2)C(=N)N)N(C)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C22H23F2N7/c1-12-17(23)21(30(2)15-8-4-6-13(10-15)19(25)26)29-22(18(12)24)31(3)16-9-5-7-14(11-16)20(27)28/h4-11H,1-3H3,(H3,25,26)(H3,27,28)
Stored Murcko scaffold: n1c(cccc1Nc2ccccc2)Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.544; 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 · 453