Molecule card · MolClass #18760

132

132: 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: 18760
InChIKey: AIBPXPDBMXDYCO-QHCPKHFHSA-N
Canonical SMILES: CNC(=O)OCCC1CCN(CC1)C(=O)C(Cc3nc2ccccc2s3)NS(=O)(=O)c5cccc4CC(C)(C)CNc45
Standard InChI: InChI=1S/C30H39N5O5S2/c1-30(2)18-21-7-6-10-25(27(21)32-19-30)42(38,39)34-23(17-26-33-22-8-4-5-9-24(22)41-26)28(36)35-14-11-20(12-15-35)13-16-40-29(37)31-3/h4-10,20,23,32,34H,11-19H2,1-3H3,(H,31,37)/t23-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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.

188#18710
196#18712
183#18730
197#18740
199#18767
269#18784
280#18795
272#18801
181#18835
333#18846
136#19380
185#19394
195#19480
321#19487
201#19665
2163#20627
2190#20651
2220#20678
2242#20694
3255#21669

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 166.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 613.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.865; 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 · 132