Molecule card · MolClass #20824
2376
2376: 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
- 20824
- InChIKey
- JDMFTWAPUFJSGW-QWRGUYRKSA-N
- Canonical SMILES
- CC(=O)N1CCCC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl)
- Standard InChI
- InChI=1S/C14H24ClN5O3/c1-9(21)20-7-3-5-11(20)13(23)19-10(12(22)8-15)4-2-6-18-14(16)17/h10-11H,2-8H2,1H3,(H,19,23)(H4,16,17,18)/t10-,11-/m0/s1
- Stored Murcko scaffold
- [N]1CCCC1
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.
- LOPAC 00675#228
- LOPAC 00579#256
- LOPAC 01164#955
- LOPAC 01218#1037
- Captopril#1334
- 94740-40-6#3354
- 94740-40-6#7691
- 443600#9613
- 3214396#11704
- 1940#18220
- 295#18810
- 596#19106
- 1330#19819
- 4452#22796
- ZINC31156552#23730
- HMDB11173#24219
- HMDB11174#24220
- 844194#29829
- 85200977#31396
- 22413207#32814
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.718
- 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 · 2376