Molecule card · MolClass #22946

4607

4607: 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: 22946
InChIKey: FHFSPTIZGMTHQV-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)C(=O)NCCOc3cc(ccc3(CC(=O)C(=O)O))C(=N)N
Standard InChI: InChI=1S/C26H31N5O6/c1-16(27)31-11-8-21(9-12-31)37-20-6-4-17(5-7-20)25(33)30-10-13-36-23-15-19(24(28)29)3-2-18(23)14-22(32)26(34)35/h2-7,15,21,27H,8-14H2,1H3,(H3,28,29)(H,30,33)(H,34,35)
Stored Murcko scaffold: O(c1ccccc1)CCN[CH]c2ccc(OC3CCNCC3)cc2

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.

544#19054
547#19057
4184#22538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.154; 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 · 4607