Molecule card · MolClass #21102

2672

2672: 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: 21102
InChIKey: TZMHYFQPVHJVRY-SQJMNOBHSA-N
Canonical SMILES: NC(=N)c4cc(CNC(=O)C3CCCN3(C(=O)C(NCC(=O)O)C(c1ccccc1)c2ccccc2))cs4
Standard InChI: InChI=1S/C28H31N5O4S/c29-26(30)22-14-18(17-38-22)15-32-27(36)21-12-7-13-33(21)28(37)25(31-16-23(34)35)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,14,17,21,24-25,31H,7,12-13,15-16H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
Stored Murcko scaffold: s1ccc(c1)CN[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.

30#18678
21#18711
1084#19573
2666#21096

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.067; 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 · 2672