Molecule card · MolClass #20239

1765

1765: 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: 20239
InChIKey: SEULIANDYJKOAE-UHFFFAOYSA-N
Canonical SMILES: Cc5cc3oc(Cc1ccccc1n2cncn2)nc3c(NCC(F)(F)c4cccc[n+]4([O-]))n5
Standard InChI: InChI=1S/C23H19F2N7O2/c1-15-10-18-21(22(29-15)27-12-23(24,25)19-8-4-5-9-32(19)33)30-20(34-18)11-16-6-2-3-7-17(16)31-14-26-13-28-31/h2-10,13-14H,11-12H2,1H3,(H,27,29)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCc5cccc[nH+]5

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.288; 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 · 1765