Molecule card · MolClass #20409

1938

1938: 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: 20409
InChIKey: XQRZFLUPOAPZLV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n5nc(c4CCN(c2ccc(cc2)N3CCCCCC3(=O))C(=O)c45)C(F)(F)F
Standard InChI: InChI=1S/C26H25F3N4O3/c1-36-20-12-10-19(11-13-20)33-23-21(24(30-33)26(27,28)29)14-16-32(25(23)35)18-8-6-17(7-9-18)31-15-4-2-3-5-22(31)34/h6-13H,2-5,14-16H2,1H3
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)N4[CH]CCCCC4)CC2)n1-c5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.248; 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 · 1938