Structure of molecule 20462

Molecule card · MolClass #20462

1991

1991: 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
20462
InChIKey
PXUONXFJABOVSQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)n4nc(cc4(C(=O)Cc2ccc(cc2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI
InChI=1S/C25H20F3N3O4S/c1-35-19-12-10-18(11-13-19)31-21(15-24(30-31)25(26,27)28)22(32)14-16-6-8-17(9-7-16)20-4-2-3-5-23(20)36(29,33)34/h2-13,15H,14H2,1H3,(H2,29,33,34)
Stored Murcko scaffold
n1ccc([CH]Cc2ccc(cc2)-c3ccccc3)n1-c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
112.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
515.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.776
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 1991