Molecule card · MolClass #25944
85149115
85149115: 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
- 85149115Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25944
- InChIKey
- SKYPPFSYUDCEQR-IGDIMQITSA-N
- Canonical SMILES
- COC5=C(C)C(=O)OC35(C(=O)C(C)=C1CCCCN2C(CCC123)C4CC(C)C(=O)O4)
- Standard InChI
- InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22+,23+/m0/s1
- Stored Murcko scaffold
- O1[CH]CCC1C2N3CCCCC4=C[CH]C5(O[CH]C=C5)C43CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.956
- 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 · 85149115