Structure of molecule 18738

Molecule card · MolClass #18738

204

204: 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
18738
InChIKey
QFFMDDLLSWDZLE-UHFFFAOYSA-N
Canonical SMILES
O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3ccccc3
Standard InChI
InChI=1S/C20H18ClF2N5O3/c21-16-11-25-18(26-13-20(22,23)15-8-4-5-9-28(15)31)19(30)27(16)12-17(29)24-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,24,29)(H,25,26)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2cccc[nH+]2)C[CH]NCc3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
100.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.839 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.681
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 · 204