Molecule card · MolClass #20379

1908

1908: 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: 20379
InChIKey: VHPUFLGMYPTZGE-HNNXBMFYSA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C17H28N6O3S/c1-13-4-2-5-14(12-13)27(25,26)22-15(6-3-7-21-17(18)19)16(24)23-10-8-20-9-11-23/h2,4-5,12,15,20,22H,3,6-11H2,1H3,(H4,18,19,21)/t15-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCNCC1)c2ccccc2

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.

1911#20382
1919#20390
3081#21499
3086#21504
4056#22416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.452; 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 · 1908