Molecule card · MolClass #21153

2725

2725: 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: 21153
InChIKey: RWANRVIIPZQBLE-YTCPBCGMSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C(CC1CCCCC1)NC(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C34H45N7O5S2/c35-34(36)38-18-10-17-27(30(42)33-37-19-20-47-33)39-31(43)28(21-24-11-4-1-5-12-24)40-32(44)29(22-25-13-6-2-7-14-25)41-48(45,46)23-26-15-8-3-9-16-26/h2-3,6-9,13-16,19-20,24,27-29,41H,1,4-5,10-12,17-18,21-23H2,(H,39,43)(H,40,44)(H4,35,36,38)/t27-,28-,29+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C(N[CH]C(NSCc2ccccc2)Cc3ccccc3)CC4CCCCC4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 695.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.498; 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 · 2725