Molecule card · MolClass #20617

2153

2153: 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: 20617
InChIKey: VWKPFIHYZFRMKQ-ZQRQZVKFSA-N
Canonical SMILES: CC(=N)N1CCC(C1)Oc2ccc(cc2)C(Cc3cc4ccc(cc4(o3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C24H26N4O4/c1-14(25)28-9-8-19(13-28)31-18-6-4-15(5-7-18)21(24(29)30)12-20-10-16-2-3-17(23(26)27)11-22(16)32-20/h2-7,10-11,19,21,25H,8-9,12-13H2,1H3,(H3,26,27)(H,29,30)/t19-,21?/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
2168#20631
2169#20632
3962#22328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.722; 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 · 2153