Molecule card · MolClass #23345

5028

5028: 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: 23345
InChIKey: JYJDBVCYQJCOFY-MHZLTWQESA-N
Canonical SMILES: NC(=N)NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)C4CCCCC4
Standard InChI: InChI=1S/C30H43N7O3S/c31-28(32)25-8-4-5-22(19-25)20-27(29(38)37-17-14-21(15-18-37)13-16-35-30(33)34)36-41(39,40)26-11-9-24(10-12-26)23-6-2-1-3-7-23/h4-5,8-12,19,21,23,27,36H,1-3,6-7,13-18,20H2,(H3,31,32)(H4,33,34,35)/t27-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccc(cc3)C4CCCCC4

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.241; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 5028