Molecule card · MolClass #21218

2790

2790: 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: 21218
InChIKey: IPFYCMPFMMRMFR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(CC4)C(C)=N
Standard InChI: InChI=1S/C27H35N5O4/c1-3-34-26(33)25(36-24-9-4-19-10-13-32(27(29)30)17-21(19)16-24)20-5-7-22(8-6-20)35-23-11-14-31(15-12-23)18(2)28/h4-9,16,23,25,28H,3,10-15,17H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCNCC4)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.

1369#19858
1384#19873
1385#19874
1386#19875
2820#21248
4251#22603

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.981; 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 · 2790