Molecule card · MolClass #21678

3265

3265: 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: 21678
InChIKey: KDICUCDVBDXDPZ-RPBOFIJWSA-N
Canonical SMILES: NC(=NO)N1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NCC2CCNCC2)Cc3ccccc3)Cc4ccccc4

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.

1383#19872

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.794; 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 · 3265