Molecule card · MolClass #22684

4334

4334: 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: 22684
InChIKey: FDGVLQZTDNVVAA-HZFUHODCSA-N
Canonical SMILES: CN(C)CCCCC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)c3nccs3
Standard InChI: InChI=1S/C33H46N8O5S2/c1-41(2)20-10-9-16-27(30(43)38-26(17-11-18-37-33(34)35)29(42)32-36-19-21-47-32)39-31(44)28(22-24-12-5-3-6-13-24)40-48(45,46)23-25-14-7-4-8-15-25/h3-8,12-15,19,21,26-28,40H,9-11,16-18,20,22-23H2,1-2H3,(H,38,43)(H,39,44)(H4,34,35,37)/t26-,27-,28+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NSCc2ccccc2)Cc3ccccc3

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.

2127#20594
3142#21560
3327#21734
3335#21741
4591#22931
4721#23053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 238.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.902 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.539; 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 · 4334