Molecule card · MolClass #23068

4737

4737: 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: 23068
InChIKey: VQMGEUANONTLHB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n5nc(c4CCN(c2ccc(cc2)C3(CC3)CN(C)C)C(=O)c45)C(F)(F)F
Standard InChI: InChI=1S/C26H27F3N4O2/c1-31(2)16-25(13-14-25)17-4-6-18(7-5-17)32-15-12-21-22(24(32)34)33(30-23(21)26(27,28)29)19-8-10-20(35-3)11-9-19/h4-11H,12-16H2,1-3H3
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)C4CC4)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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.221; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4737