Molecule card · MolClass #21079

2649

2649: 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: 21079
InChIKey: GHFFMACRDHXSJW-MSOLQXFVSA-N
Canonical SMILES: CCOC(=O)C1CC(CN1)Oc3c(F)c(nc(Oc2cc(ccc2(O))C(=N)N)c3(F))Oc4cccc(c4)C(=O)N(C)C
Standard InChI: InChI=1S/C28H29F2N5O7/c1-4-39-28(38)18-12-17(13-33-18)40-23-21(29)25(41-16-7-5-6-15(10-16)27(37)35(2)3)34-26(22(23)30)42-20-11-14(24(31)32)8-9-19(20)36/h5-11,17-18,33,36H,4,12-13H2,1-3H3,(H3,31,32)/t17-,18+/m1/s1
Stored Murcko scaffold: n1c(Oc2ccccc2)cc(OC3CNCC3)cc1Oc4ccccc4

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: 9; 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: 169.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.936; 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 · 2649