Molecule card · MolClass #23073

4742

4742: 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: 23073
InChIKey: ZTGIKJJBRLQJBY-IVAFLUGOSA-N
Canonical SMILES: CC1CCCCN1C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)CCN
Standard InChI: InChI=1S/C25H34N6O4S/c1-17-6-2-3-13-31(17)25(33)22(15-18-7-4-8-19(14-18)24(27)28)30-36(34,35)21-10-5-9-20(16-21)29-23(32)11-12-26/h4-5,7-10,14,16-17,22,30H,2-3,6,11-13,15,26H2,1H3,(H3,27,28)(H,29,32)/t17?,22-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccccc3

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.

1867#20341
1874#20348
1875#20349
2766#21194
3016#21435
3021#21440
3031#21450
3034#21453
3036#21455
3055#21474
3389#21792
3406#21807
3442#21842
3444#21844
3450#21850
3473#21872
3474#21873
3484#21883
3485#21884
3486#21885

View all molecules with this 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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.398; 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 · 4742