Molecule card · MolClass #22030

3638

3638: 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: 22030
InChIKey: ZROORJUSMMTWTA-LDCRUHPQSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(NS(=O)(=O)c3ccc4ccccc4(c3))C(=O)NCC5CCCN(C5)C(=N)N
Standard InChI: InChI=1S/C33H38N6O5S2/c1-23-8-15-29(16-9-23)45(41,42)37-28-13-10-24(11-14-28)19-31(32(40)36-21-25-5-4-18-39(22-25)33(34)35)38-46(43,44)30-17-12-26-6-2-3-7-27(26)20-30/h2-3,6-17,20,25,31,37-38H,4-5,18-19,21-22H2,1H3,(H3,34,35)(H,36,40)/t25?,31-/m1/s1
Stored Murcko scaffold: S(Nc1ccc(cc1)CC([CH]NCC2CNCCC2)NSc3ccc4ccccc4c3)c5ccccc5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.438; 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 · 3638