Molecule card · MolClass #21720

3311

3311: 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: 21720
InChIKey: VQXMYKHZVHNFTJ-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)COc3ccc(cc3(CNC(=O)CN2C(C)=CN=C(NCCc1ccccc1)C2(=O)))Cl
Standard InChI: InChI=1S/C26H30ClN5O4/c1-3-28-24(34)17-36-22-10-9-21(27)13-20(22)15-30-23(33)16-32-18(2)14-31-25(26(32)35)29-12-11-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12,15-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,33)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccccc3

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.

1217#19706
2737#21165
4223#22575
4443#22788

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.001 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.69; 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 · 3311