Molecule card · MolClass #22445

4086

4086: 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: 22445
InChIKey: MYQKBPJRAYNLQP-BJKOFHAPSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCN(C(CCC(=O)N1CCCCC1)C2(=O))S(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C30H42N8O6S2/c31-30(32)34-13-7-10-23(27(41)28-33-14-19-45-28)35-25(39)20-37-17-18-38(46(43,44)21-22-8-3-1-4-9-22)24(29(37)42)11-12-26(40)36-15-5-2-6-16-36/h1,3-4,8-9,14,19,23-24H,2,5-7,10-13,15-18,20-21H2,(H,35,39)(H4,31,32,34)/t23-,24+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(N(SCc3ccccc3)CC2)CC[CH]N4CCCCC4

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 674.838 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.167; 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 · 4086