Molecule card · MolClass #19676

1187

1187: 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: 19676
InChIKey: AUJMHLLCWGLLDP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NCCCc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C23H29N5O3/c24-22(25)19-10-8-18(9-11-19)16-26-21(29)15-20-23(30)28(13-14-31-20)27-12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20,27H,4,7,12-16H2,(H3,24,25)(H,26,29)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.66; 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 · 1187