Molecule card · MolClass #20145

1671

1671: 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: 20145
InChIKey: JBCDBMQLZSSLMT-QIONWKSUSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)c2nc(cs2)C(=O)O)
Standard InChI: InChI=1S/C25H33N7O5S/c1-28-17(13-15-7-3-2-4-8-15)23(35)32-12-6-10-19(32)21(34)30-16(9-5-11-29-25(26)27)20(33)22-31-18(14-38-22)24(36)37/h2-4,7-8,14,16-17,19,28H,5-6,9-13H2,1H3,(H,30,34)(H,36,37)(H4,26,27,29)/t16?,17-,19+/m1/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
2076#20544
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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 221.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.16; 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 · 1671