Molecule card · MolClass #20740

2290

2290: 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: 20740
InChIKey: HWDFQBTYYIFXJG-NIYFSFCBSA-N
Canonical SMILES: CCOC(=O)NCc1cccc(c1)c2ccc(cc2)C(=O)NC(C)C(Cc3cccc(c3)C(=N)N)C(=O)OC
Standard InChI: InChI=1S/C30H34N4O5/c1-4-39-30(37)33-18-21-8-6-9-24(16-21)22-11-13-23(14-12-22)28(35)34-19(2)26(29(36)38-3)17-20-7-5-10-25(15-20)27(31)32/h5-16,19,26H,4,17-18H2,1-3H3,(H3,31,32)(H,33,37)(H,34,35)/t19-,26-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
420#18933
433#18946
446#18959
597#19107
990#19479
2274#20726
3820#22193
4194#22547
4455#22799
4800#23128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.028; 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 · 2290