Molecule card · MolClass #20377

1906

1906: 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: 20377
InChIKey: PKGPGSWPKRHPKB-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc5ccccc5(c1ccc(cc1)N3CCc4c(nn(c2cccc(c2)C(N)=O)c4(C3(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4)CC2)n1-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.821; 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 · 1906