Molecule card · MolClass #20621

2157

2157: 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: 20621
InChIKey: NKSLZFJLSABSEY-NSCUHMNNSA-N
Canonical SMILES: CN1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(CC=Cc3cc(ccc3(O))C(=N)N)C(=O)CCC(=O)O
Standard InChI: InChI=1S/C27H31F3N4O5/c1-33-13-10-20(11-14-33)39-23-7-5-19(16-21(23)27(28,29)30)34(24(36)8-9-25(37)38)12-2-3-17-15-18(26(31)32)4-6-22(17)35/h2-7,15-16,20,35H,8-14H2,1H3,(H3,31,32)(H,37,38)/b3-2+
Stored Murcko scaffold: [N](c1ccc(OC2CCNCC2)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.

174#18690
175#18691
178#18694
179#18695
3266#21679

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: 140.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.54; 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 · 2157