Molecule card · MolClass #21632

3218

3218: 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: 21632
InChIKey: QLBJQVJUBANQLV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=N)N2CCC(CC2)Oc3ccc(cc3)C(Oc4ccc5CCN(Cc5(c4))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C31H35N5O5/c1-39-24-7-5-22(6-8-24)29(32)35-16-13-26(14-17-35)40-25-9-3-21(4-10-25)28(30(37)38)41-27-11-2-20-12-15-36(31(33)34)19-23(20)18-27/h2-11,18,26,28,32H,12-17,19H2,1H3,(H3,33,34)(H,37,38)
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.

4874#23199

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.869; 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 · 3218