Molecule card · MolClass #21230

2802

2802: 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: 21230
InChIKey: SOEYMNRSGQIVRP-PMACEKPBSA-N
Canonical SMILES: NC(=N)N1CCCC(C1)C(=O)NCC4CCCN4(C(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))
Standard InChI: InChI=1S/C24H32N6O4S/c25-24(26)29-11-3-7-19(16-29)23(32)27-14-20-8-4-12-30(20)22(31)15-28-35(33,34)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,28H,3-4,7-8,11-12,14-16H2,(H3,25,26)(H,27,32)/t19-,20-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1CN[CH]C2CNCCC2)c3ccc4ccccc4c3

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.

1245#19734
1256#19745
1288#19777
2692#21121
3233#21647
4380#22728

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.99; 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 · 2802