Molecule card · MolClass #22692

4342

4342: 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: 22692
InChIKey: DRWKCOHPLMONFZ-DQEYMECFSA-N
Canonical SMILES: NCCCCC(NC(=O)C3CCCN3(C(=O)CC(c1ccccc1)c2ccccc2))C(=O)c4nccs4
Standard InChI: InChI=1S/C29H34N4O3S/c30-16-8-7-14-24(27(35)29-31-17-19-37-29)32-28(36)25-15-9-18-33(25)26(34)20-23(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-6,10-13,17,19,23-25H,7-9,14-16,18,20,30H2,(H,32,36)/t24-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

1278#19767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.788; 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 · 4342