Molecule card · MolClass #18613

8

8: 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: 18613
InChIKey: PDQQHLCNDQIUPL-AZGAKELHSA-N
Canonical SMILES: CS(=O)(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(CN)nc1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C28H33N5O4S/c1-38(36,37)32-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)28(35)33-16-8-13-24(33)27(34)31-19-20-14-15-23(17-29)30-18-20/h2-7,9-12,14-15,18,24-26,32H,8,13,16-17,19,29H2,1H3,(H,31,34)/t24-,26+/m0/s1
Stored Murcko scaffold: n1cccc(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.

817#19324
1119#19608
1148#19637
2627#21058
2712#21140
3884#22252

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.643; 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 · 8