Molecule card · MolClass #18730

183

183: 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: 18730
InChIKey: VVOPHBHXGCSLRY-VWLOTQADSA-N
Canonical SMILES: CC(C)(C)OC(=O)NCCC1CCN(CC1)C(=O)C(Cc3nc2ccccc2s3)NS(=O)(=O)c5cccc4CC(C)(C)CNc45
Standard InChI: InChI=1S/C33H45N5O5S2/c1-32(2,3)43-31(40)34-16-13-22-14-17-38(18-15-22)30(39)25(19-28-36-24-10-6-7-11-26(24)44-28)37-45(41,42)27-12-8-9-23-20-33(4,5)21-35-29(23)27/h6-12,22,25,35,37H,13-21H2,1-5H3,(H,34,40)/t25-/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
197#18740
132#18760
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

View all molecules with this scaffold →

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.874 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.165; 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 · 183