Molecule card · MolClass #22148

3773

3773: 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: 22148
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccc2
Standard InChI: InChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(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
3765#22143
3767#22144
3771#22146
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: 443.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.439; 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 · 3773