Molecule card · MolClass #19371

866

866: 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: 19371
InChIKey: CFOZOOXNCIABHM-FKBYEOEOSA-N
Canonical SMILES: CC(C)CC(NC(=O)NCc1ccc(F)cc1)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2
Standard InChI: InChI=1S/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/t20-,21-,22-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]CN[CH]NCc2ccccc2

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.

1037#19526
1899#20370
1902#20373
2054#20522
2069#20537
2071#20539
4053#22413
4703#23036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.699; 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 · 866