Molecule card · MolClass #20340

1866

1866: 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: 20340
InChIKey: QACZHTZZUSYTGR-NDEPHWFRSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCC(CC4)C5CCNCC5
Standard InChI: InChI=1S/C30H37N5O3S/c31-29(32)26-7-3-4-21(18-26)19-28(30(36)35-16-12-24(13-17-35)23-10-14-33-15-11-23)34-39(37,38)27-9-8-22-5-1-2-6-25(22)20-27/h1-9,18,20,23-24,28,33-34H,10-17,19H2,(H3,31,32)/t28-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCC(CC1)C2CCNCC2)Cc3ccccc3)c4ccc5ccccc5c4

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.

3059#21478

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.122; 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 · 1866