Molecule card · MolClass #19577

1088

1088: 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: 19577
InChIKey: JDAZRFZGWTVXFQ-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)n4nnnc4(C(=O)Nc2ccc(cc2(F))C(=O)N3CCCC3)
Standard InChI: InChI=1S/C19H17ClFN7O2/c20-13-5-4-12(10-15(13)22)28-17(24-25-26-28)18(29)23-16-6-3-11(9-14(16)21)19(30)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8,22H2,(H,23,29)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)[CH]N3CCCC3)n(n1)-c4ccccc4

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: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.779; 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 · 1088