Molecule card · MolClass #19816

1327

1327: 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: 19816
InChIKey: AUZXWPFBEPQORA-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccccc1)c2cccc(c2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3
Standard InChI: InChI=1S/C25H35N5O3S/c1-25(2,19-10-4-3-5-11-19)20-12-8-13-21(18-20)34(32,33)29-22(14-9-15-28-24(26)27)23(31)30-16-6-7-17-30/h3-5,8,10-13,18,22,29H,6-7,9,14-17H2,1-2H3,(H4,26,27,28)
Stored Murcko scaffold: S(NC[CH]N1CCCC1)c2cccc(c2)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.

1318#19838

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.768; 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 · 1327