Molecule card · MolClass #29485
56463266
56463266: 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
- 56463266Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29485
- InChIKey
- VFIDUCMKNJIJTO-BBRMVZONSA-N
- Canonical SMILES
- CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
- Standard InChI
- InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC2
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 00339#82
- LOPAC 00124#648
- LOPAC 00323#1123
- NOCAS_M426#3981
- 68140-48-7#4891
- 13171-00-1#6235
- 116-66-5#7570
- 24821314#26333
- 26727760#29279
- 17413900#33885
- Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21#153634
- CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O#153751
- Cc1ccc(OCC(=O)NN)c2CCCc12#154750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.341
- 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 · 56463266