Molecule card · MolClass #26754
47195527
47195527: 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
- 47195527Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26754
- InChIKey
- VJILEYKNALCDDV-UHFFFAOYSA-M
- Canonical SMILES
- CC1(CCCC2(C)(c3cc(O)ccc3(CCC12)))(C(=O)[O-])
- Standard InChI
- InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/p-1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3CCCCC23
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.
- 20480-67-5#6769
- 2060034#11899
- 2060124#11914
- 2060126#11916
- 3173992#11923
- 2060424#15913
- 3117973#17044
- ZINC03898589#23636
- 26657927#27618
- CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C#155500
- CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
- CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
- CC12CCC(O)CC1CCc1ccccc12#155509
- COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
- CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
- CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
- CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
- CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
- Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.439
- 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 · 47195527