Molecule card · MolClass #18767

199

199: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18767
InChIKey: RMSYZZDLBCSCEN-QHCPKHFHSA-N
Canonical SMILES: COC(=O)NCCC1CCN(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)35-15-12-20(13-16-35)11-14-31-29(37)40-3/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
132#18760
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: 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 199