Molecule card · MolClass #22916

4576

4576: 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: 22916
InChIKey: XTYJPQDODCELTO-UHFFFAOYSA-N
Canonical SMILES: CNCc6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2ccc3onc(N)c3(c2))c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C28H23F3N6O2/c1-33-15-17-4-2-3-5-20(17)16-6-8-18(9-7-16)36-13-12-21-24(27(36)38)37(34-25(21)28(29,30)31)19-10-11-23-22(14-19)26(32)35-39-23/h2-11,14,33H,12-13,15H2,1H3,(H2,32,35)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6)CC4

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.

1868#20342
1884#20358
3073#21491
3384#21787
4052#22412

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.281; 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 · 4576