Molecule card · MolClass #32814
22413207
22413207: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22413207Antifungal Pump Inhibitors · compound_name22413207Mitochondrial Fusion · compound_name
- MolClass ID
- 32814
- InChIKey
- SPCAWXFTTUXKQI-LLVKDONJSA-N
- Canonical SMILES
- CC(C)(C)C(=O)N1CCCC1(CO)(C(=O)O)
- Standard InChI
- InChI=1S/C11H19NO4/c1-10(2,3)8(14)12-6-4-5-11(12,7-13)9(15)16/h13H,4-7H2,1-3H3,(H,15,16)/t11-/m1/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
- 2376#20824
- 4452#22796
- ZINC31156552#23730
- HMDB11173#24219
- HMDB11174#24220
- 844194#29829
- 85200977#31396
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.432
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 22413207
Mitochondrial Fusion
Dataset #19 · 22413207