Molecule card · MolClass #20544

2076

2076: 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: 20544
InChIKey: LPKAGHKXANUXHY-ZVDOUQERSA-N
Canonical SMILES: CCOC(=O)c1csc(n1)C(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3(C(=O)C(Cc2ccccc2)NC)
Standard InChI: InChI=1S/C27H37N7O5S/c1-3-39-26(38)20-16-40-24(33-20)22(35)18(11-7-13-31-27(28)29)32-23(36)21-12-8-14-34(21)25(37)19(30-2)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-19,21,30H,3,7-8,11-15H2,1-2H3,(H,32,36)(H4,28,29,31)/t18-,19+,21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCc3ccccc3)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.

1281#19770
1391#19880
1396#19885
1403#19892
1611#20085
1671#20145
2510#20951
2794#21222
2923#21342
5051#23367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.694 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.565; 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 · 2076