Molecule card · MolClass #23346

5029

5029: 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: 23346
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc5ccccc5(c4ccc(NC(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F)c(F)c4)
Standard InChI: InChI=1S/C27H22F4N6O2/c1-36(2)14-16-5-3-4-6-18(16)15-7-9-21(20(28)11-15)33-26(38)22-13-24(27(29,30)31)34-37(22)17-8-10-23-19(12-17)25(32)35-39-23/h3-13H,14H2,1-2H3,(H2,32,35)(H,33,38)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-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.

1290#19779
3299#21709
3642#22034

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.465; 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 · 5029