Molecule card · MolClass #22139

3761

3761: 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: 22139
InChIKey: QPZYKKFOBXQKBU-UHFFFAOYSA-N
Canonical SMILES: CC2=CN=C(NCCc1ccc(F)cc1)C(=O)N2(CC(=O)NCCONC(=N)N)
Standard InChI: InChI=1S/C18H24FN7O3/c1-12-10-24-16(23-7-6-13-2-4-14(19)5-3-13)17(28)26(12)11-15(27)22-8-9-29-25-18(20)21/h2-5,10H,6-9,11H2,1H3,(H,22,27)(H,23,24)(H4,20,21,25)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

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.

2959#21378
3760#22138
3762#22140
3765#22143
3767#22144
3771#22146
3773#22148
4763#23092
4764#23093
5075#23390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 144.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.879; 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 · 3761