Molecule card · MolClass #19709

1220

1220: 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: 19709
InChIKey: MKNCTRDKKZVRGS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC2OCCN(C2(=O))N(CCCc3ccccc3)CCCc4ccccc4
Standard InChI: InChI=1S/C32H39N5O3/c33-31(34)28-17-15-27(16-18-28)24-35-30(38)23-29-32(39)37(21-22-40-29)36(19-7-13-25-9-3-1-4-10-25)20-8-14-26-11-5-2-6-12-26/h1-6,9-12,15-18,29H,7-8,13-14,19-24H2,(H3,33,34)(H,35,38)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)N(CCCc3ccccc3)CCCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.862; 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 · 1220