Molecule card · MolClass #22143

3765

3765: 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: 22143
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Canonical SMILES: CC2=CN=C(NCC(F)(F)c1ccccc1)C(=O)N2(CC(=O)NCCONC(=N)N)
Standard InChI: InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
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
3761#22139
3762#22140
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: 423.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.043; 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 · 3765