Molecule card · MolClass #23384

5068

5068: 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: 23384
InChIKey: YYWMFCVWCHCARK-QBGQUKIHSA-N
Canonical SMILES: NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCCCCCC3)C4
Standard InChI: InChI=1S/C28H40N6O4S/c29-28(30)34-16-8-9-21(20-34)19-31-26(35)18-25(27(36)33-14-6-2-1-3-7-15-33)32-39(37,38)24-13-12-22-10-4-5-11-23(22)17-24/h4-5,10-13,17,21,25,32H,1-3,6-9,14-16,18-20H2,(H3,29,30)(H,31,35)/t21?,25-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCCCC1)C[CH]NCC2CNCCC2)c3ccc4ccccc4c3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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 · 5068