Molecule card · MolClass #20342

1868

1868: 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: 20342
InChIKey: GJINLTTVIZRYJU-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2ccc3onc(N)c3(c2))c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C29H25F3N6O2/c1-36(2)16-18-5-3-4-6-21(18)17-7-9-19(10-8-17)37-14-13-22-25(28(37)39)38(34-26(22)29(30,31)32)20-11-12-24-23(15-20)27(33)35-40-24/h3-12,15H,13-14,16H2,1-2H3,(H2,33,35)
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.

1884#20358
3073#21491
3384#21787
4052#22412
4576#22916

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.52; 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 · 1868