Molecule card · MolClass #23199

4874

4874: 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: 23199
InChIKey: OIZIPNKDGRHAPV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(CC4)C(=N)c5ccc(cc5)OC
Standard InChI: InChI=1S/C33H39N5O5/c1-3-41-32(39)30(43-29-13-4-22-14-17-38(33(35)36)21-25(22)20-29)23-5-11-27(12-6-23)42-28-15-18-37(19-16-28)31(34)24-7-9-26(40-2)10-8-24/h4-13,20,28,30,34H,3,14-19,21H2,1-2H3,(H3,35,36)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCN([CH]c5ccccc5)CC4)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.

3218#21632

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.613; 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 · 4874