Molecule card · MolClass #21643

3229

3229: 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: 21643
InChIKey: PBFORUHJJLGZQB-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN(Cc1ccoc1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C22H32N4O4/c1-16(2)5-7-26(14-18-6-10-28-15-18)21(27)19-11-17(3)12-20(13-19)29-8-4-9-30-25-22(23)24/h6,10-13,15-16H,4-5,7-9,14H2,1-3H3,(H4,23,24,25)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2cocc2

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.

1114#19603
1123#19612
1157#19646
2652#21082
2663#21093
2721#21149
4069#22428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.065; 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 · 3229