Molecule card · MolClass #18795

280

280: 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: 18795
InChIKey: VFAFHVAMVOWFAO-UHFFFAOYSA-N
Canonical SMILES: CCC1CCN(CC1)C(=O)C(Cc3nc2ccccc2s3)NS(=O)(=O)c5cccc4CC(C)(C)CNc45
Standard InChI: InChI=1S/C28H36N4O3S2/c1-4-19-12-14-32(15-13-19)27(33)22(16-25-30-21-9-5-6-10-23(21)36-25)31-37(34,35)24-11-7-8-20-17-28(2,3)18-29-26(20)24/h5-11,19,22,29,31H,4,12-18H2,1-3H3
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
132#18760
199#18767
269#18784
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.039; 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 · 280