Molecule card · MolClass #20068

1594

1594: 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: 20068
InChIKey: QXCKDSSZBUCQET-PMVMPFDFSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c4ccccn4
Standard InChI: InChI=1S/C28H35N7O4/c29-28(30)32-16-6-10-22(26(38)21-9-4-5-15-31-21)33-27(39)23-13-12-20-17-34(18-25(37)35(20)23)24(36)14-11-19-7-2-1-3-8-19/h1-5,7-9,15,20,22-23H,6,10-14,16-18H2,(H,33,39)(H4,29,30,32)/t20-,22-,23-/m0/s1
Stored Murcko scaffold: n1ccccc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.096; 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 · 1594