Molecule card · MolClass #21758

3353

3353: 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: 21758
InChIKey: UKRYFUADBJXOAG-CVWZLOPKSA-N
Canonical SMILES: Cc5ccc(CCCN4CC(=O)N(CC(=O)NC(CC1CCCN(C1)C(=N)N)C(=O)c2nccs2)C(Cc3ccccc3)C4(=O))cc5
Standard InChI: InChI=1S/C35H43N7O4S/c1-24-11-13-25(14-12-24)9-5-16-40-23-31(44)42(29(34(40)46)20-26-7-3-2-4-8-26)22-30(43)39-28(32(45)33-38-15-18-47-33)19-27-10-6-17-41(21-27)35(36)37/h2-4,7-8,11-15,18,27-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t27?,28-,29+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCCc4ccccc4)CC5CNCCC5

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.

692#19202
693#19203
705#19215
730#19240
731#19241
737#19247
740#19250
2090#20558
2416#20864
3147#21565
3169#21587
3173#21590
4287#22639
4625#22962
4626#22963
4716#23049

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.828 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.489; 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 · 3353