Molecule card · MolClass #29829
844194
844194: 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
- Imported compound names
- 844194Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29829
- InChIKey
- OUVWVZXFLLDJCI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COC(=O)N1CC(O)CC1(C(=O)O)
- Standard InChI
- InChI=1S/C10H17NO5/c1-6(2)5-16-10(15)11-4-7(12)3-8(11)9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)
- 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
- 85200977#31396
- 22413207#32814
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.062
- 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 · 844194