Molecule card · MolClass #21522

3104

3104: 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: 21522
InChIKey: OGVWKHPUKXDHAB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nc(c2CCN(C(=O)c23)c4ccc(N)cc4)C(F)(F)F
Standard InChI: InChI=1S/C20H17F3N4O2/c1-29-15-8-6-14(7-9-15)27-17-16(18(25-27)20(21,22)23)10-11-26(19(17)28)13-4-2-12(24)3-5-13/h2-9H,10-11,24H2,1H3
Stored Murcko scaffold: n1cc2c([CH]N(c3ccccc3)CC2)n1-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.

1939#20410
1944#20415
1945#20416
3098#21516
4726#23058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.341; 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 · 3104