Molecule card · MolClass #21328

2909

2909: 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: 21328
InChIKey: XFHPQLVMJVEBAR-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nc(cc5(C(=O)Nc3ccc(cc3(F))C(=O)N4CCCC4))C(F)(F)F
Standard InChI: InChI=1S/C23H18F4N6O3/c24-15-9-12(22(35)32-7-1-2-8-32)3-5-16(15)29-21(34)17-11-19(23(25,26)27)30-33(17)13-4-6-18-14(10-13)20(28)31-36-18/h3-6,9-11H,1-2,7-8H2,(H2,28,31)(H,29,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)[CH]N5CCCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.827; 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 · 2909