Molecule card · MolClass #20865

2417

2417: 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: 20865
InChIKey: IHQPCHUOIIOZNN-UXHICEINSA-N
Canonical SMILES: CCS(=O)(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC2CCN(CC2)C(=N)N)
Standard InChI: InChI=1S/C23H36N6O4S/c1-2-34(32,33)27-19(15-17-7-4-3-5-8-17)22(31)29-12-6-9-20(29)21(30)26-16-18-10-13-28(14-11-18)23(24)25/h3-5,7-8,18-20,27H,2,6,9-16H2,1H3,(H3,24,25)(H,26,30)/t19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NCC3CCNCC3

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.

1368#19857
4689#23022

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.87; 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 · 2417