Molecule card · MolClass #18660

144

144: 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: 18660
InChIKey: CKMZSMXCKBCJMY-NSCUHMNNSA-N
Canonical SMILES: CC(=O)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(CC=Cc3cc(ccc3(O))C(=N)N)C(=O)CCC(=O)O
Standard InChI: InChI=1S/C28H31F3N4O6/c1-17(36)34-13-10-21(11-14-34)41-24-7-5-20(16-22(24)28(29,30)31)35(25(38)8-9-26(39)40)12-2-3-18-15-19(27(32)33)4-6-23(18)37/h2-7,15-16,21,37H,8-14H2,1H3,(H3,32,33)(H,39,40)/b3-2+
Stored Murcko scaffold: [N](c1ccc(OC2CC[N]CC2)cc1)CC=Cc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.329; 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 · 144