Molecule card · MolClass #19742

1253

1253: 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: 19742
InChIKey: BMKWMFKZPTXTOT-UWJYYQICSA-N
Canonical SMILES: CC3CCN(C(=O)CNS(=O)(=O)c1ccc2ccccc2(c1))C(C3)C(=O)NCCCCN=C(N)N
Standard InChI: InChI=1S/C24H34N6O4S/c1-17-10-13-30(21(14-17)23(32)27-11-4-5-12-28-24(25)26)22(31)16-29-35(33,34)20-9-8-18-6-2-3-7-19(18)15-20/h2-3,6-9,15,17,21,29H,4-5,10-14,16H2,1H3,(H,27,32)(H4,25,26,28)/t17-,21-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2ccc3ccccc3c2

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.

1249#19738
3895#22262
4243#22595
4868#23193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.76; 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 · 1253