Molecule card · MolClass #22602

4250

4250: 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: 22602
InChIKey: SRPVTEVXPLENHB-ZMAUEPLISA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCCC3(C(=O)NCCCCN=C(N)N)
Standard InChI: InChI=1S/C24H34N6O5S/c1-16(31)21(29-36(34,35)19-11-10-17-7-2-3-8-18(17)15-19)23(33)30-14-6-9-20(30)22(32)27-12-4-5-13-28-24(25)26/h2-3,7-8,10-11,15-16,20-21,29,31H,4-6,9,12-14H2,1H3,(H,27,32)(H4,25,26,28)/t16?,20-,21-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCC1)c2ccc3ccccc3c2

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.

1263#19752
1273#19762
1282#19771
1285#19774
1363#19852
1365#19854
1367#19856
2795#21223
2805#21233
2902#21321
2918#21337
4242#22594
4376#22725
4684#23018

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.748; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4250