Molecule card · MolClass #34145
81066872
81066872: 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
- 81066872Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34145
- InChIKey
- MGVIMUPHKPHTKF-YDUJBURPSA-N
- Canonical SMILES
- Not recorded
- Standard InChI
- InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6?,14-8-/t26-,28+,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,46?,47?,48-,49+/m1/s1
- Stored Murcko scaffold
- O1[CH]CC2OC3CC4OC5CC=CCC6OC7CCCC8OC9CC%10OCCCC%10OC9CC8OC7C=CCC6OC5CCC4OC3CCCC12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 867.074 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.061
- 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 · 81066872