Molecule card · MolClass #19634

1145

1145: 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: 19634
InChIKey: ZBVOLZZIEIPJDF-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n5nnnc5(C(=O)Nc3ccc(cc3(F))C(=O)N4CCCC4)
Standard InChI: InChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)[CH]N3CCCC3)n(n1)-c4ccc5oncc5c4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.56; 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 · 1145