Molecule card · MolClass #23217

4894

4894: 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: 23217
InChIKey: WXOQKHJVZGIOPQ-QRWMCTBCSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCCC(CCC1CCNCC1)C2(=O))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H37N7O3S/c24-23(25)28-9-1-4-18(20(32)21-27-12-14-34-21)29-19(31)15-30-13-2-3-17(22(30)33)6-5-16-7-10-26-11-8-16/h12,14,16-18,26H,1-11,13,15H2,(H,29,31)(H4,24,25,28)/t17?,18-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(CCC2)CCC3CCNCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.501; 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 · 4894