Molecule card · MolClass #19555

1066

1066: 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: 19555
InChIKey: CYNABVDJWVHYLL-XUZZJYLKSA-N
Canonical SMILES: COC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(C(=N)N)s1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C28H31N5O4S/c1-37-28(36)32-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(35)33-16-8-13-21(33)26(34)31-17-20-14-15-22(38-20)25(29)30/h2-7,9-12,14-15,21,23-24H,8,13,16-17H2,1H3,(H3,29,30)(H,31,34)(H,32,36)/t21-,24+/m0/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

14#18618
27#18713
1056#19545
1126#19615
2097#20565
2104#20571
2111#20578
2638#21068
2646#21076
3181#21598
3257#21670
4368#22717
4594#22934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.444; 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 · 1066