Molecule card · MolClass #20845

2397

2397: 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: 20845
InChIKey: RHLICEBRCHVWTC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2)n3ccc(n3)C(F)(F)F)c4ccccc4
Standard InChI: InChI=1S/C25H20F3N5O2/c26-25(27,28)21-13-14-33(32-21)19-11-9-18(10-12-19)31-24(34)22(16-5-2-1-3-6-16)35-20-8-4-7-17(15-20)23(29)30/h1-15,22H,(H3,29,30)(H,31,34)
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)N[CH]C(Oc3ccccc3)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.

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.881; 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 · 2397