Molecule card · MolClass #19556
1067
1067: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 19556
- InChIKey
- FWEGZZPWSOERRO-XCZPVHLTSA-N
- Canonical SMILES
- CCC1CCN(CC1)C(=O)C(Cc2ccc(N)cc2)NS(=O)(=O)c4cnccc4(NC(CO)Cc3ccccc3)
- Standard InChI
- InChI=1S/C30H39N5O4S/c1-2-22-13-16-35(17-14-22)30(37)28(19-24-8-10-25(31)11-9-24)34-40(38,39)29-20-32-15-12-27(29)33-26(21-36)18-23-6-4-3-5-7-23/h3-12,15,20,22,26,28,34,36H,2,13-14,16-19,21,31H2,1H3,(H,32,33)/t26-,28-/m0/s1
- Stored Murcko scaffold
- n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 565.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.728
- 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 · 1067