Molecule card · MolClass #23064

4733

4733: 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: 23064
InChIKey: VQBNZDYHKWNFIA-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc5nccn5(c1ccc(cc1)CC(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F)
Standard InChI: InChI=1S/C25H22F3N7O2/c1-33(2)14-23-30-9-10-34(23)16-5-3-15(4-6-16)11-20(36)19-13-22(25(26,27)28)31-35(19)17-7-8-21-18(12-17)24(29)32-37-21/h3-10,12-13H,11,14H2,1-2H3,(H2,29,32)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Cc4ccc(cc4)-n5cncc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.619; 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 · 4733