Molecule card · MolClass #20289

1815

1815: 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: 20289
InChIKey: LJFNYBMWXSUPBU-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(C(C)C)c3c(F)c(nc(Oc1ccc(cc1(C(=O)O))C(=O)NC2CC2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C29H31F2N5O5/c1-14(2)36(15(3)4)24-22(30)27(40-19-7-5-6-16(12-19)25(32)33)35-28(23(24)31)41-21-11-8-17(13-20(21)29(38)39)26(37)34-18-9-10-18/h5-8,11-15,18H,9-10H2,1-4H3,(H3,32,33)(H,34,37)(H,38,39)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccc(cc3)[CH]NC4CC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.658; 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 · 1815