Molecule card · MolClass #23097

4769

4769: 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: 23097
InChIKey: UQMOAGGBXALCSZ-UXHICEINSA-N
Canonical SMILES: CS(=O)(=O)NC(CC1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H35N5O4S/c1-33(31,32)27-19(14-16-6-3-2-4-7-16)23(30)28-13-5-8-20(28)22(29)26-15-17-9-11-18(12-10-17)21(24)25/h9-12,16,19-20,27H,2-8,13-15H2,1H3,(H3,24,25)(H,26,29)/t19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCC3CCCCC3)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.

1834#20308
3713#22099
3740#22126
3749#22129

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.161; 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 · 4769