Molecule card · MolClass #20407

1936

1936: 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: 20407
InChIKey: OALCVKVJNNZBEH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n5nc(c4CCN(c2ccc(cc2)N3CCCCC3)C(=O)c45)C(F)(F)F
Standard InChI: InChI=1S/C25H25F3N4O2/c1-34-20-11-9-19(10-12-20)32-22-21(23(29-32)25(26,27)28)13-16-31(24(22)33)18-7-5-17(6-8-18)30-14-3-2-4-15-30/h5-12H,2-4,13-16H2,1H3
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)N4CCCCC4)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: 4; 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: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.351; 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 · 1936