Molecule card · MolClass #20461

1990

1990: 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: 20461
InChIKey: RMAUNYYVUZOEBQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CNc1ccc(c(CC(=O)NCCONC(=N)N)c1(F))Cl)c2cccnc2
Standard InChI: InChI=1S/C20H26ClFN6O2/c1-20(2,13-4-3-7-25-11-13)12-27-16-6-5-15(21)14(18(16)22)10-17(29)26-8-9-30-28-19(23)24/h3-7,11,27H,8-10,12H2,1-2H3,(H,26,29)(H4,23,24,28)
Stored Murcko scaffold: n1cccc(c1)CCNc2ccccc2

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.

1976#20447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.648; 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 · 1990