Molecule card · MolClass #23102

4774

4774: 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: 23102
InChIKey: ONJLSAIQNJJWTH-LFQPHHBNSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c4cccc3CCCCc34
Standard InChI: InChI=1S/C26H37N5O3S/c1-31(21-9-3-4-10-21)26(32)23(17-18-13-15-20(16-14-18)25(27)29-28)30-35(33,34)24-12-6-8-19-7-2-5-11-22(19)24/h6,8,12-16,21,23,25,29-30H,2-5,7,9-11,17,27-28H2,1H3/t23-,25?/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1cccc2c1CCCC2)Cc3ccccc3)C4CCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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 · 4774