Molecule card · MolClass #18740

197

197: 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: 18740
InChIKey: JRSKVACFKLCUQH-SANMLTNESA-N
Canonical SMILES: CCCCNC(=O)NCCC1CCN(CC1)C(=O)C(Cc3nc2ccccc2s3)NS(=O)(=O)c5cccc4CC(C)(C)CNc45
Standard InChI: InChI=1S/C33H46N6O4S2/c1-4-5-16-34-32(41)35-17-13-23-14-18-39(19-15-23)31(40)26(20-29-37-25-10-6-7-11-27(25)44-29)38-45(42,43)28-12-8-9-24-21-33(2,3)22-36-30(24)28/h6-12,23,26,36,38H,4-5,13-22H2,1-3H3,(H2,34,35,41)/t26-/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
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

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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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.89 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.684; 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 · 197