Molecule card · MolClass #20631

2168

2168: 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: 20631
InChIKey: MPFABBYVBCPCKC-ZENAZSQFSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(Cc3ccc(cc3)OC4CCNC4)C(=O)O
Standard InChI: InChI=1S/C22H23N3O4/c23-21(24)14-3-6-19-15(10-14)11-20(29-19)18(22(26)27)9-13-1-4-16(5-2-13)28-17-7-8-25-12-17/h1-6,10-11,17-18,25H,7-9,12H2,(H3,23,24)(H,26,27)/t17-,18?/m0/s1
Stored Murcko scaffold: o1c2ccccc2cc1CCc3ccc(OC4CNCC4)cc3

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.

92#18611
98#18617
100#18619
2145#20609
2150#20614
2152#20616
2153#20617
2169#20632
3962#22328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.485; 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 · 2168