Molecule card · MolClass #21853

3453

3453: 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: 21853
InChIKey: DAQDVPPDQOVTPR-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)c2ccc(cc2)NC(=O)CN(Cc3cccc(c3)OCC(=O)O)c4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C31H36N6O4/c1-21(32)36-14-12-24(13-15-36)23-8-10-26(11-9-23)35-29(38)19-37(27-6-3-5-25(17-27)31(33)34)18-22-4-2-7-28(16-22)41-20-30(39)40/h2-11,16-17,24,32H,12-15,18-20H2,1H3,(H3,33,34)(H,35,38)(H,39,40)
Stored Murcko scaffold: c1ccc(cc1)N(C[CH]Nc2ccc(cc2)C3CCNCC3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.869; 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 · 3453