Molecule card · MolClass #20975

594

594: 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: 20975
InChIKey: WVMPDSGIEWZIGF-SSKPAXEGSA-N
Canonical SMILES: NC(=N)N5CCCC(NC(=O)C4CCC3CCCC(NS(=O)(=O)c2cccc1ccccc12)C(=O)N34)C5(O)
Standard InChI: InChI=1S/C26H34N6O5S/c27-26(28)31-15-5-11-19(24(31)34)29-23(33)21-14-13-17-8-4-10-20(25(35)32(17)21)30-38(36,37)22-12-3-7-16-6-1-2-9-18(16)22/h1-3,6-7,9,12,17,19-21,24,30,34H,4-5,8,10-11,13-15H2,(H3,27,28)(H,29,33)/t17-,19-,20-,21-,24?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N2C([CH]NC3CNCCC3)CCC2CCC1)c4cccc5ccccc45

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.821; 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 · 594