Molecule card · MolClass #21167
2739
2739: 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
- 21167
- InChIKey
- CNUUKQMOXUBDIR-JOCHJYFZSA-N
- Canonical SMILES
- OC(=O)CNC(CC1CCCCC1)C(=O)N(CC(=O)ONCCC2CCNCC2)C3CCCC3
- Standard InChI
- InChI=1S/C25H44N4O5/c30-23(31)17-27-22(16-20-6-2-1-3-7-20)25(33)29(21-8-4-5-9-21)18-24(32)34-28-15-12-19-10-13-26-14-11-19/h19-22,26-28H,1-18H2,(H,30,31)/t22-/m1/s1
- Stored Murcko scaffold
- O([CH]CN([CH]CCC1CCCCC1)C2CCCC2)NCCC3CCNCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 120 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.642 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 2739