Molecule card · MolClass #22546

4193

4193: 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: 22546
InChIKey: JVLBGBDQWIMMLO-FQEVSTJZSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c3cccc2c3(cccc2N(C)C)
Standard InChI: InChI=1S/C24H36N6O3S/c1-17-12-15-30(16-13-17)23(31)20(9-6-14-27-24(25)26)28-34(32,33)22-11-5-7-18-19(22)8-4-10-21(18)29(2)3/h4-5,7-8,10-11,17,20,28H,6,9,12-16H2,1-3H3,(H4,25,26,27)/t20-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3ccccc23

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.

1916#20387
3584#21978
3621#22014
3632#22024
4416#22763
4417#22764

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.797; 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 · 4193